Molecule card · MolClass #155811

CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)CC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.Cl

CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)CC(C(=O)NC(C(=O)O)c4c…: 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: 155811
InChIKey: MBCRHLPCAZJOHA-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(O)C1NC(=O)C2CC(=O)C(NC(=O)C3NC(=O)C(NC(=O)C(NC(=O)C(NC)CC(C)C)C(O)C4=CC=C(OC=5C=C3C=C(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/C67H76Cl2N8O24.ClH/c1-24(2)12-36(72-5)61(90)77-52-54(85)28-8-11-42(35(69)15-28)98-44-17-29-16-43(57(44)101-66-58(56(87)55(86)45(23-78)99-66)100-47-22-67(4,71)59(88)25(3)96-47)97-41-10-7-27(14-34(41)68)53(84)33-20-40(82)49(74-63(92)50(29)75-62(91)37(21-46(70)83)73-64(52)93)26-6-9-38(80)31(13-26)48-32(18-30(79)19-39(48)81)51(65(94)95)76-60(33)89;/h6-11,13-19,24-25,33,36-37,45,47,49-56,58-59,66,72,78-81,84-88H,12,20-23,71H2,1-5H3,(H2,70,83)(H,73,93)(H,74,92)(H,75,91)(H,76,89)(H,77,90)(H,94,95);1H
Stored Murcko scaffold: O1c2ccc(cc2)CC[CH]NC[CH]NC3[CH]NC4[CH]CC([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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 29; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 18; CDK 2.12 · 2026-11-01
Rotatable bonds: 14; CDK 2.12 · 2026-11-01
Topological polar surface area: 518.46 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 1484.729 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.568; CDK 2.12 · 2026-11-01

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: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 98.5%
Applicability domain: In domain
Scaffold similarity: 54.8%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 61.1%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.3%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-11-02

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: 46.6%

Recorded 2026-11-02

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: 37.8%

Recorded 2026-11-02

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: 26.6%

Recorded 2026-11-02

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: 41.1%

Recorded 2026-11-02

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: 31.0%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-11-01

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: 32.5%

Recorded 2026-11-01

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: 39.8%

Recorded 2026-11-01

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: 36.7%

Recorded 2026-11-01

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: 51.7%

Recorded 2026-11-01

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: 41.2%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.