Molecule card · MolClass #7354

96301-34-7

96301-34-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7354
InChIKey: PEPMWUSGRKINHX-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=O)C=C3CCC1C4CCC(=O)C4(C)(CCC1C23(C))
Standard InChI: InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C2CCC4[CH]CCC43

Registry normalization: MIGRATED_RAW. 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.

ANDROSTA-1,4-DIEN-3,17-DIONE#2328
CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2=O#151932

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.558; CDK 2.12 · 2026-08-19

Saved model predictions

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

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 96301-34-7