Molecule card · MolClass #9079
97509-27-8
97509-27-8: 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
- 9079
- InChIKey
- VNOVNHOBHYKYND-TZMCWYRMSA-N
- Canonical SMILES
- OC3C=Cc2c(cc1ccccc1c2[N+](=O)[O-])C3(O)
- Standard InChI
- InChI=1S/C14H11NO4/c16-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)15(18)19/h1-7,12,14,16-17H/t12-,14-/m1/s1
- Stored Murcko scaffold
- c1ccc2cc3c(C=CCC3)cc2c1
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.
- 109897-79-2#8180
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
- 257.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.585
- 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 · 97509-27-8