Molecule card · MolClass #13302

1601581

1601581: 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: 13302
InChIKey: RHHXXYNUKUVGIL-UHFFFAOYSA-N
Canonical SMILES: Cn2nccc2(C#CCN1CCOCC1)
Standard InChI: InChI=1S/C11H15N3O/c1-13-11(4-5-12-13)3-2-6-14-7-9-15-10-8-14/h4-5H,6-10H2,1H3
Stored Murcko scaffold: C(#CCN1CCOCC1)c2ccn[nH]2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 205.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.017; 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 · 1601581