Molecule card · MolClass #3170
106671-91-4
106671-91-4: 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
- 3170
- InChIKey
- ZDQMYXXOUIFQQE-UHFFFAOYSA-N
- Canonical SMILES
- O=Nc2c(nc1n2(ccs1))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C11H6ClN3OS/c12-8-3-1-7(2-4-8)9-10(14-16)15-5-6-17-11(15)13-9/h1-6H
- Stored Murcko scaffold
- n1c2sccn2cc1-c3ccccc3
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.
- 106671-89-0#8010
- 106636-46-8#9054
- 106671-90-3#9055
- 95152-79-7#9057
- 16311-38-9#9059
- 1912028#14839
- 3029687#17224
- Brc1ccccc1c1cn2C=CSc2n1#152516
- Brc1cccc(c1)c1cn2C=CSc2n1#152526
- CCc1ccc(cc1)c1cn2C=CSc2n1#152533
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.704 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.587
- 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 · 106671-91-4
Ames Categorization
Dataset #6 · 106671-91-4