Molecule card · MolClass #11321

1594222

1594222: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11321
InChIKey: KOYICGYXDCTHSW-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)OC2(Cc1ccc(CC)cc1)(CC(C)N(C)CC2(C))
Standard InChI: InChI=1S/C20H31NO2/c1-6-17-8-10-18(11-9-17)13-20(23-19(22)7-2)12-16(4)21(5)14-15(20)3/h8-11,15-16H,6-7,12-14H2,1-5H3
Stored Murcko scaffold: c1ccc(cc1)CC2CCNCC2

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.

47200943#32985
14726287#36997
24786231#44989
24800277#46910
24799775#48796

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.056; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1594222