Molecule card · MolClass #13382

1919813

1919813: 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: 13382
InChIKey: SEZWQWWZHCXHBO-UHFFFAOYSA-N
Canonical SMILES: C1CC2NCCn3c4ccc(cc4(c(C1)c23))C67(CC5CC(CC(C5)C6)C7)
Standard InChI: InChI=1S/C24H30N2/c1-2-19-20-11-18(24-12-15-8-16(13-24)10-17(9-15)14-24)4-5-22(20)26-7-6-25-21(3-1)23(19)26/h4-5,11,15-17,21,25H,1-3,6-10,12-14H2
Stored Murcko scaffold: c1cc2c(cc1C34CC5CC(CC(C5)C3)C4)c6c7n2CCNC7CCC6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 16.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.838; 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 · 1919813