Molecule card · MolClass #5307

13024-49-2

13024-49-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5307
InChIKey: ZRPMISJEZSOSQC-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)CCc2ccccc2
Standard InChI: InChI=1S/C14H15N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7,15H2
Stored Murcko scaffold: c1ccc(cc1)CCc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 26.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.551; 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.

Toxicity Benchmark
Dataset #5 · 13024-49-2
Ames Categorization
Dataset #6 · 13024-49-2