Molecule card · MolClass #13751
3093475
3093475: 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
- 13751
- InChIKey
- MZNCCJMHPFAKRJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC(=O)C3C4(C=CC(C(O)c1ccco1)N3(Nc2ccccn2))
- Standard InChI
- InChI=1S/C17H16N4O4/c22-15(12-4-3-9-25-12)11-7-6-10-14(17(24)19-16(10)23)21(11)20-13-5-1-2-8-18-13/h1-11,14-15,22H,(H,18,20)(H,19,23,24)
- Stored Murcko scaffold
- n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4occc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.299
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3093475