Molecule card · MolClass #12615

1324727

1324727: 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: 12615
InChIKey: LWCZNOISFRHDQU-UHFFFAOYSA-N
Canonical SMILES: OC2CC(CNC2(CN1CCCCC1))Cc3ccccc3
Standard InChI: InChI=1S/C18H22N2O/c21-18-12-16(11-15-7-3-1-4-8-15)13-19-17(18)14-20-9-5-2-6-10-20/h1,3-4,7-8,12-13,21H,2,5-6,9-11,14H2
Stored Murcko scaffold: n1cc(ccc1CN2CCCCC2)Cc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.414; 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 · 1324727