Molecule card · MolClass #9064
97576-08-4
97576-08-4: 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
- 9064
- InChIKey
- WDHBKPKURFBUFF-YLJYHZDGSA-N
- Canonical SMILES
- OC5C=Cc1c(cc2ccc4c3c(ccc1c23)ccc4[N+](=O)[O-])C5(O)
- Standard InChI
- InChI=1S/C20H13NO4/c22-17-8-6-12-13-4-1-10-3-7-16(21(24)25)14-5-2-11(19(13)18(10)14)9-15(12)20(17)23/h1-9,17,20,22-23H/t17-,20-/m1/s1
- Stored Murcko scaffold
- c1cc2ccc3cc4c(C=CCC4)c5ccc(c1)c2c35
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.
- 94339-56-7#3040
- 99346-47-1#4636
- 17573-23-8#5538
- 60657-25-2#7160
- 94339-55-6#7226
- 57404-88-3#7943
- 132742-03-1#8164
- 132742-04-2#8278
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.443
- 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.
Ames Categorization
Dataset #6 · 97576-08-4