Molecule card · MolClass #12523

1375969

1375969: 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: 12523
InChIKey: OHZWONOBJCSPLP-UHFFFAOYSA-N
Canonical SMILES: CC2CC(=O)N3CCC(CN1CCCCC1)C(O)C3(N2)
Standard InChI: InChI=1S/C15H19N3O2/c1-11-9-13(19)18-8-5-12(14(20)15(18)16-11)10-17-6-3-2-4-7-17/h5,8-9,20H,2-4,6-7,10H2,1H3
Stored Murcko scaffold: N=1C=C[CH]N2C=CC(=CC12)CN3CCCCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.56; 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 · 1375969