Molecule card · MolClass #13008

1380597

1380597: 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: 13008
InChIKey: IKDXEPTZBJSZTO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C5Nc3ccc2ccccc2c3C4CCCC45
Standard InChI: InChI=1S/C23H19NO/c1-25-17-12-9-16(10-13-17)23-20-8-4-7-19(20)22-18-6-3-2-5-15(18)11-14-21(22)24-23/h2-3,5-6,9-14H,4,7-8H2,1H3
Stored Murcko scaffold: n1c2ccc3ccccc3c2c4c(c1-c5ccccc5)CCC4

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.

17503964#50707
17504311#50712

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 22.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.663; 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 · 1380597