Molecule card · MolClass #6120

38915-14-9

38915-14-9: 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: 6120
InChIKey: FVIGQABXIBJWLI-UHFFFAOYSA-N
Canonical SMILES: CCN(CCCNc1c3ccccc3(nc2c(cccc12)OC))CCCl
Standard InChI: InChI=1S/C21H26ClN3O/c1-3-25(15-12-22)14-7-13-23-20-16-8-4-5-10-18(16)24-21-17(20)9-6-11-19(21)26-2/h4-6,8-11H,3,7,12-15H2,1-2H3,(H,23,24)
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.44; 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 · 38915-14-9
Ames Categorization
Dataset #6 · 38915-14-9