Molecule card · MolClass #3856
72076-98-3
72076-98-3: 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
- 3856
- InChIKey
- OKEYYZJTTUDDGO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc5c(c1)cc4c3c5(ccc2cccc(c23)s4)
- Standard InChI
- InChI=1S/C18H10S/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(19-16)17(11)18/h1-10H
- Stored Murcko scaffold
- s1c2cccc3ccc4c5ccccc5cc1c4c23
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.
- 142022-84-2#7218
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 28.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.993
- 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 · 72076-98-3
Ames Categorization
Dataset #6 · 72076-98-3