Molecule card · MolClass #24349
0285-0092
0285-0092: 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
- 0285-0092Compound aggregation · compound_name
- MolClass ID
- 24349
- InChIKey
- XKCBOKJVKUTYEH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(N=Nc2c(O)ccc1ccccc12)c(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H13N3O4/c1-24-12-7-8-14(15(10-12)20(22)23)18-19-17-13-5-3-2-4-11(13)6-9-16(17)21/h2-10,21H,1H3
- Stored Murcko scaffold
- N(=Nc1cccc2ccccc12)c3ccccc3
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.
- 5858-81-1#2454
- 842-07-9#2488
- 6358-53-8#2758
- 85-84-7#2788
- 5850-89-5#2836
- 39781-21-0#3148
- 84030-17-1#3723
- 25956-17-6#3806
- 607-59-0#3961
- 2646-17-5#4517
- 31969-03-6#4719
- 85-82-5#5054
- 1934-20-9#5069
- 1229-55-6#5299
- 633-96-5#5888
- 523-44-4#5985
- 6756-41-8#6544
- 3761-53-3#6623
- 27969-93-3#6912
- 50880-65-4#6919
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.807
- 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 · 0285-0092