Molecule card · MolClass #3211
60877-83-0
60877-83-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3211
- InChIKey
- DUJSMXWSKMNIAQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=Nc2c3cc(cc(c3(ns2))Cl)Cl
- Standard InChI
- InChI=1S/C14H8Cl2N2OS/c15-9-5-11-13(12(16)6-9)18-20-14(11)17-7-8-1-3-10(19)4-2-8/h1-7,19H
- Stored Murcko scaffold
- n1sc(N=Cc2ccccc2)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.
- 60877-91-0#3005
- 60877-90-9#3475
- 60877-92-1#6355
- 60877-86-3#6735
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.855
- 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 · 60877-83-0