Molecule card · MolClass #7422

479-50-5

479-50-5: 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: 7422
InChIKey: FBQPGGIHOFZRGH-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNc3ccc(C)c2c3(C(=O)c1ccccc1S2)
Standard InChI: InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3
Stored Murcko scaffold: S1c2ccccc2[CH]c3ccccc13

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.

LOPAC 00755#812
Hycanthone#1637
Chlorprothixene hydrochloride#2052
CHLORPROTHIXENE HYDROCHLORIDE#2110
Chlorprothixene hydrochloride#2351
112022-07-8#3228
23255-93-8#7007
1942029#18308
49647885#34407
49647829#34409
Cc1cc2Sc3ccccc3C(=O)c2cc1O#152726
Cl.CN(C)CCC=C1c2ccccc2Sc2cc(Cl)ccc21#153903
Cl.CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21#155368

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.32; 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 · 479-50-5
Ames Categorization
Dataset #6 · 479-50-5