Molecule card · MolClass #13698

1250713

1250713: 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: 13698
InChIKey: HCMSNBCPCOTOGN-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1CCC(CC1)C(=O)Oc3cccc2CCCNc23
Standard InChI: InChI=1S/C20H25NO2/c1-20(2,3)16-11-9-15(10-12-16)19(22)23-17-8-4-6-14-7-5-13-21-18(14)17/h4-8,13,15-16H,9-12H2,1-3H3
Stored Murcko scaffold: n1cccc2cccc(O[CH]C3CCCCC3)c12

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.014; 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 · 1250713