Molecule card · MolClass #151968

CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O)C(C)C

CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(O)=O)NC(=O)C(CC…: 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: 151968
InChIKey: BJSPSQYEAXWPOK-UHFFFAOYSA-N
Canonical SMILES: O=C(O)CCC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC3=CC=C(O)C=C3)C(C)C)CCCN)CC(C)C)CC=4C=CC=CC4)CCC2)CC=5C=CC=CC5)CC=6C=CC=CC6)CC(=O)O
Standard InChI: InChI=1S/C66H85N11O15/c1-38(2)32-47-59(85)75-52(36-42-20-12-7-13-21-42)66(92)77-31-15-23-53(77)64(90)74-49(34-41-18-10-6-11-19-41)61(87)72-48(33-40-16-8-5-9-17-40)60(86)73-51(37-55(81)82)62(88)68-46(28-29-54(79)80)58(84)71-50(35-43-24-26-44(78)27-25-43)63(89)76-56(39(3)4)65(91)69-45(22-14-30-67)57(83)70-47/h5-13,16-21,24-27,38-39,45-53,56,78H,14-15,22-23,28-37,67H2,1-4H3,(H,68,88)(H,69,91)(H,70,83)(H,71,84)(H,72,87)(H,73,86)(H,74,90)(H,75,85)(H,76,89)(H,79,80)(H,81,82)
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]NC[CH]NC[CH]NC[CH]NC([CH]N3CCCC3[CH]NC([CH]NC([CH]NC[CH]NC[CH]N2)Cc4ccccc4)Cc5ccccc5)Cc6ccccc6

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: 26; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 13; CDK 2.12 · 2026-10-30
Rotatable bonds: 19; CDK 2.12 · 2026-10-30
Topological polar surface area: 403.06 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 1272.448 g/mol; CDK 2.12 · 2026-10-30
XLogP: 7.068; 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: 93.8%
Applicability domain: In domain
Scaffold similarity: 79.5%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.2%
Applicability domain: In domain
Scaffold similarity: 75.7%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: In domain
Scaffold similarity: 73.8%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.6%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 74.4%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 92.1%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.5%
Applicability domain: In domain
Scaffold similarity: 72.3%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 70.6%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 72.2%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-01

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: In domain
Scaffold similarity: 53.8%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 50.5%
Applicability domain: In domain
Scaffold similarity: 72.0%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.1%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 70.2%
Applicability domain: In domain
Scaffold similarity: 86.7%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 70.2%

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: In domain
Scaffold similarity: 67.3%

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: 72.0%

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: 91.1%
Applicability domain: In domain
Scaffold similarity: 69.1%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.