Molecule card · MolClass #13785
3001088
3001088: 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
- 13785
- InChIKey
- GKIIOWNBWJZWFK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C(O)C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
- Standard InChI
- InChI=1S/C21H23N5O3/c1-25(2)14-8-6-13(7-9-14)19(27)16-11-10-15-18(21(29)23-20(15)28)26(16)24-17-5-3-4-12-22-17/h3-12,15-16,18-19,27H,1-2H3,(H,22,24)(H,23,28,29)
- 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
- 8
- 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
- 97.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.811
- 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 · 3001088