Molecule card · MolClass #6696
475-75-2
475-75-2: 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
- 6696
- InChIKey
- MUMCCPUVOAUBAN-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1c4c5OCOc5(cc3ccnc2c34)
- Standard InChI
- InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
- Stored Murcko scaffold
- n1ccc2cc3OCOc3c4c5ccccc5cc1c24
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.
- 77784-21-5#7013
- 23740-25-2#7332
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.086
- 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 · 475-75-2
Ames Categorization
Dataset #6 · 475-75-2