Molecule card · MolClass #9082
96918-17-1
96918-17-1: 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
- 9082
- InChIKey
- VEKWHWNJPFDOBV-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc2cc3ccc4cccc5ccc(c2(o1))c3c45
- Standard InChI
- InChI=1S/C18H9NO3/c20-19(21)15-9-13-8-12-5-4-10-2-1-3-11-6-7-14(18(13)22-15)17(12)16(10)11/h1-9H
- Stored Murcko scaffold
- o1ccc2cc3ccc4cccc5ccc(c12)c3c45
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.
- 96918-15-9#2730
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 · 96918-17-1