Molecule card · MolClass #13410

1340928

1340928: 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: 13410
InChIKey: ANNDKQIHRHARNM-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc2ccccc2(c1))N3CCCCC3
Standard InChI: InChI=1S/C16H18N2O/c19-16(18-10-4-1-5-11-18)17-15-9-8-13-6-2-3-7-14(13)12-15/h2-3,6-9,12H,1,4-5,10-11H2,(H,17,19)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)N[CH]N3CCCCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.188; 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 · 1340928