Molecule card · MolClass #24698
4100-0663
4100-0663: 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
- Imported compound names
- 4100-0663Compound aggregation · compound_name
- MolClass ID
- 24698
- InChIKey
- VGXUEXMMZDLYJQ-BJMVGYQFSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)NC(=O)C=Cc2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H15N3O4/c1-12(21)18-14-6-8-15(9-7-14)19-17(22)10-5-13-3-2-4-16(11-13)20(23)24/h2-11H,1H3,(H,18,21)(H,19,22)/b10-5+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]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 01199#986
- LOPAC 00430#1065
- LOPAC 01230#1111
- SB-366791#2086
- Tranilast#2357
- 1913380#11370
- 1921540#13563
- 1922489#13628
- 22407378#50108
- 22405639#50145
- JP 00319#66577
- BTB 05131#80832
- O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1#150812
- N#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc1F#151762
- COc1ccc(C=CC(=O)Nc2cccc(c2)C(F)(F)F)cc1#152326
- Oc1ccc(cc1O)C=C(C#N)C(=O)Nc1ccccc1#153782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.411
- 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.
Compound aggregation
Dataset #16 · 4100-0663