Molecule card · MolClass #3074
94-45-1
94-45-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3074
- InChIKey
- KOYJWFGMEBETBU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2nc(N)sc2(c1)
- Standard InChI
- InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
- Stored Murcko scaffold
- n1csc2ccccc12
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 00397#985
- 2-MERCAPTOBENZOTHIAZOLE#2116
- 24072-75-1#2553
- 136-95-8#2878
- 5464-79-9#4058
- 1747-60-0#4255
- 120-75-2#4295
- 19952-47-7#5502
- 18691-97-9#5675
- 533-30-2#6133
- 29927-08-0#6336
- 95-16-9#6948
- 1477-42-5#7046
- 6285-57-0#8946
- 972324#10596
- 1946549#15921
- 1060996#16548
- 2070060#17696
- 1946514#18310
- 1668#20142
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.452
- 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 · 94-45-1
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM50