Molecule card · MolClass #4973
120-78-5
120-78-5: 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
- 4973
- InChIKey
- AFZSMODLJJCVPP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)nc(s2)SSc4nc3ccccc3s4
- Standard InChI
- InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
- Stored Murcko scaffold
- n1c(SSc2nc3ccccc3s2)sc4ccccc14
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.556
- 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 · 120-78-5
Ames Categorization
Dataset #6 · 120-78-5