Molecule card · MolClass #4495

74006-72-7

74006-72-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4495
InChIKey: FZEVMBJWXHDLDB-UHFFFAOYSA-N
Canonical SMILES: O=C2CC1N2(C=CCS1)
Standard InChI: InChI=1S/C6H7NOS/c8-5-4-6-7(5)2-1-3-9-6/h1-2,6H,3-4H2
Stored Murcko scaffold: S1CC=CN2[CH]CC12

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 00765#1218
Cephalosporanic acid, 7-amino#1646
11957494#9483
49734236#26349
24824069#27775
24787016#36307
[Zn+2].[O-]C(=O)C(N)CCCC(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O#153905
CC(=O)OCC1CSC2C(N)C(=O)N2C=1C(O)=O#155356
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1.[Na+]#155831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 141.192 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.15; 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 · 74006-72-7