Molecule card · MolClass #8745
96918-27-3
96918-27-3: 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
- 8745
- InChIKey
- WHFLEYTWERSAMD-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c5cc1c(cc2ccc3cccc4ccc1c2c34)o5
- Standard InChI
- InChI=1S/C18H9NO3/c20-19(21)16-9-14-13-7-6-11-3-1-2-10-4-5-12(8-15(14)22-16)18(13)17(10)11/h1-9H
- Stored Murcko scaffold
- o1ccc2c1cc3ccc4cccc5ccc2c3c45
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.
- 96918-24-0#5226
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.253
- 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 · 96918-27-3