Molecule card · MolClass #4009

38914-97-5

38914-97-5: 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: 4009
InChIKey: UDBSUOGNMVWNPL-UHFFFAOYSA-N
Canonical SMILES: CCN(CCCNc2c3ccccc3(nc1ccccc12))CCCl
Standard InChI: InChI=1S/C20H24ClN3/c1-2-24(15-12-21)14-7-13-22-20-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20/h3-6,8-11H,2,7,12-15H2,1H3,(H,22,23)
Stored Murcko scaffold: n1c2ccccc2cc3ccccc13

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.

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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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.878 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.525; 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 · 38914-97-5
Ames Categorization
Dataset #6 · 38914-97-5