Molecule card · MolClass #3600
790-60-3
790-60-3: 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
- 3600
- InChIKey
- ZAPZRSTXADAUHS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2cc4c(cc2(c1))c3ccccc3c5Oc45
- Standard InChI
- InChI=1S/C18H10O/c1-2-6-12-10-16-15(9-11(12)5-1)13-7-3-4-8-14(13)17-18(16)19-17/h1-10H
- Stored Murcko scaffold
- O1c2c1c3cc4ccccc4cc3c5ccccc25
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
- 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
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.279
- 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 · 790-60-3
Ames Categorization
Dataset #6 · 790-60-3