Molecule card · MolClass #152096

Cl.CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C5NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC1=O)c1ccc(O)c(c1)c1c(O)cc(O)cc1C(NC5=O)C(O)=O)c3OC1OC(CO)C(O)C(O)C1OC1CC(C)(N)C(O)C(C)O1)c(Cl)c2

Cl.CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C5NC(=O)C(NC(=O)C4N…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 152096
InChIKey: LCTORFDMHNKUSG-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C(NC(=O)C(NC(=O)C(NC)CC(C)C)C(O)C4=CC=C(OC5=CC3=CC(OC6=CC=C(C=C6Cl)C2O)=C5OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(N)(C)C8)C(Cl)=C4)CC(=O)N)C9=CC=C(O)C(=C9)C%10=C(O)C=C(O)C=C%101
Standard InChI: InChI=1S/C66H75Cl2N9O24.ClH/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);1H
Stored Murcko scaffold: O1c2ccc(cc2)CC[CH]NC[CH]NC3[CH]NC4[CH]NC([CH]NCc5ccccc5-c6cccc4c6)Cc7ccc(Oc8cc3cc1c8OC9OCCCC9OC%10OCCCC%10)cc7

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Vancomycin#9251
24867541#9358
103228261#25361
49648472#29382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 30; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 19; CDK 2.12 · 2026-10-30
Rotatable bonds: 14; CDK 2.12 · 2026-10-30
Topological polar surface area: 530.49 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 1485.717 g/mol; CDK 2.12 · 2026-10-30
XLogP: 3.196; CDK 2.12 · 2026-10-30

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 98.7%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 61.1%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 61.2%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 69.7%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-31

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.3%

Recorded 2026-10-31

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 72.2%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-10-30

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-30

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 87.5%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-30

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-10-30

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 87.1%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.