Molecule card · MolClass #17920
1948526
1948526: 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
- 17920
- InChIKey
- IHKLIUBWIVJJQB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=NNC3C(=O)N(c1cccc(C)c1)C(=O)C23
- Standard InChI
- InChI=1S/C14H13N3O4/c1-7-4-3-5-8(6-7)17-12(18)9-10(13(17)19)15-16-11(9)14(20)21-2/h3-6,9-10,15H,1-2H3
- Stored Murcko scaffold
- N1=CC2[CH]N([CH]C2N1)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.
- 24803372#36875
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 88.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.524
- 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 · 1948526