Molecule card · MolClass #13138

1366722

1366722: 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: 13138
InChIKey: DNUFRGCCNUMJNP-UHFFFAOYSA-N
Canonical SMILES: CC5(C)(C4CCC5(C)(CN(CC(O)Cn2c3ccccc3(c1ccccc12))C4))
Standard InChI: InChI=1S/C25H32N2O/c1-24(2)18-12-13-25(24,3)17-26(14-18)15-19(28)16-27-22-10-6-4-8-20(22)21-9-5-7-11-23(21)27/h4-11,18-19,28H,12-17H2,1-3H3
Stored Murcko scaffold: c1ccc2c(c1)c3ccccc3n2CCCN4CC5CCC(C4)C5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.965; 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 · 1366722