Molecule card · MolClass #5845

4251-89-2

4251-89-2: 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: 5845
InChIKey: UMJJIBZGUMPLOT-UHFFFAOYSA-N
Canonical SMILES: CCN(CCCNc1c4ccccc4(nc2c3ccccc3(ccc12)))CCCl
Standard InChI: InChI=1S/C24H26ClN3/c1-2-28(17-14-25)16-7-15-26-23-20-10-5-6-11-22(20)27-24-19-9-4-3-8-18(19)12-13-21(23)24/h3-6,8-13H,2,7,14-17H2,1H3,(H,26,27)
Stored Murcko scaffold: n1c2ccccc2cc3ccc4ccccc4c13

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: 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: 391.937 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.791; 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 · 4251-89-2
Ames Categorization
Dataset #6 · 4251-89-2