Molecule card · MolClass #13507

1920473

1920473: 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: 13507
InChIKey: IWWSFMMBMQBBIK-UHFFFAOYSA-N
Canonical SMILES: CCCCN3CCc4c1ccccc1n(Cc2ccccc2)c4(C3(=O))
Standard InChI: InChI=1S/C22H24N2O/c1-2-3-14-23-15-13-19-18-11-7-8-12-20(18)24(21(19)22(23)25)16-17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3
Stored Murcko scaffold: [N]1[CH]c2c(c3ccccc3n2Cc4ccccc4)CC1

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.299; 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.

Xenopus Actin Polymerization
Dataset #12 · 1920473