Molecule card · MolClass #3949

621-95-4

621-95-4: 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: 3949
InChIKey: UHNUHZHQLCGZDA-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)CCc2ccc(N)cc2
Standard InChI: InChI=1S/C14H16N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2,15-16H2
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 212.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.734; 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 · 621-95-4
Ames Categorization
Dataset #6 · 621-95-4