Molecule card · MolClass #11537

1952255

1952255: 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: 11537
InChIKey: OGGHOYAQLWKOFO-UHFFFAOYSA-N
Canonical SMILES: OC1CCC(CC1)N2C(=O)c3cc4ccccc4(cc3(C2(=O)))
Standard InChI: InChI=1S/C18H17NO3/c20-14-7-5-13(6-8-14)19-17(21)15-9-11-3-1-2-4-12(11)10-16(15)18(19)22/h1-4,9-10,13-14,20H,5-8H2
Stored Murcko scaffold: c1ccc2cc3cn(cc3cc2c1)C4CCCCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.987; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952255