Molecule card · MolClass #12417

1732968

1732968: 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: 12417
InChIKey: OEKWFEXLVMTFGD-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccccc1)C3CN(CCC3(O)(c2ccccc2))Cc4ccccc4
Standard InChI: InChI=1S/C25H25NO2/c27-24(21-12-6-2-7-13-21)23-19-26(18-20-10-4-1-5-11-20)17-16-25(23,28)22-14-8-3-9-15-22/h1-15,23,28H,16-19H2
Stored Murcko scaffold: c1ccc(cc1)[CH]C2CN(Cc3ccccc3)CCC2c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.981; 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 · 1732968