Molecule card · MolClass #3228

112022-07-8

112022-07-8: 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: 3228
InChIKey: GSRITSVNVVVOBJ-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c2cccc3C(=O)c1ccccc1Sc23
Standard InChI: InChI=1S/C18H18N2O2S/c1-20(2)11-10-19-18(22)14-8-5-7-13-16(21)12-6-3-4-9-15(12)23-17(13)14/h3-9H,10-11H2,1-2H3,(H,19,22)
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
23255-93-8#7007
479-50-5#7422
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.007; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 112022-07-8
Ames Categorization
Dataset #6 · 112022-07-8