Molecule card · MolClass #13221

1303935

1303935: 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: 13221
InChIKey: ZWMRKXLMCASUQH-UHFFFAOYSA-N
Canonical SMILES: CN5CCC4C(NC(=O)C23(CC1CC(CC(C1)C2)C3))c6ccccc6(NC45)
Standard InChI: InChI=1S/C23H27N3O/c1-26-7-6-18-20(17-4-2-3-5-19(17)24-21(18)26)25-22(27)23-11-14-8-15(12-23)10-16(9-14)13-23/h2-5,14-16H,6-13H2,1H3,(H,24,25,27)
Stored Murcko scaffold: n1c2ccccc2c(N[CH]C34CC5CC(CC(C5)C3)C4)c6c1NCC6

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.063; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1303935