Molecule card · MolClass #13786
3093391
3093391: 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
- 13786
- InChIKey
- SZRSUTGJXDCHEW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(O)C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
- Standard InChI
- InChI=1S/C20H20N4O4/c1-28-13-7-5-12(6-8-13)18(25)15-10-9-14-17(20(27)22-19(14)26)24(15)23-16-4-2-3-11-21-16/h2-11,14-15,17-18,25H,1H3,(H,21,23)(H,22,26,27)
- Stored Murcko scaffold
- n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4ccccc4
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.517
- 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 · 3093391