Molecule card · MolClass #13635

1922501

1922501: 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: 13635
InChIKey: OGKWBPLSDSCDRT-LFIBNONCSA-N
Canonical SMILES: CC1(C)(CC(O)=CC(C1)=NNC(=O)C2CCNCC2)
Standard InChI: InChI=1S/C14H17N3O2/c1-14(2)8-11(7-12(18)9-14)16-17-13(19)10-3-5-15-6-4-10/h3-7,18H,8-9H2,1-2H3,(H,17,19)/b16-11+
Stored Murcko scaffold: n1ccc(cc1)[CH]NN=C2C=CCCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.319; 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 · 1922501