Molecule card · MolClass #3628

39932-99-5

39932-99-5: 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: 3628
InChIKey: RVLMBTDFEBZGMJ-UHFFFAOYSA-N
Canonical SMILES: CC34(CCC2C(CCC1CC(O)CCC12(C))C4(CCC(=O)N3))
Standard InChI: InChI=1S/C19H31NO2/c1-18-9-7-13(21)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(22)20-19/h12-16,21H,3-11H2,1-2H3,(H,20,22)
Stored Murcko scaffold: [CH]1NC2CCC3C4CCCCC4CCC3C2CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.956; 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 · 39932-99-5