Molecule card · MolClass #8211
836-30-6
836-30-6: 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
- 8211
- InChIKey
- XXYMSQQCBUKFHE-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)Nc2ccccc2
- Standard InChI
- InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
- Stored Murcko scaffold
- c1ccc(cc1)Nc2ccccc2
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.
- LOPAC 00228#22
- LOPAC 00042#392
- LOPAC 01048#660
- Diclofenac sodium#1400
- Mefenamic acid#1542
- Flufenamic acid#1560
- Tolfenamic acid#1579
- Aceclofenac#1678
- 101-54-2#2434
- 101-67-7#2581
- 101-72-4#2977
- 64808-48-6#3156
- 101-18-8#3477
- 156-10-5#4055
- 101-70-2#4097
- 27758-60-7#5194
- 530-50-7#5420
- 86-30-6#6321
- 15307-79-6#6440
- NOCAS_M458#6682
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.126
- 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 · 836-30-6