Molecule card · MolClass #16472
1988483
1988483: 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
- 16472
- InChIKey
- BTJUCFRTFRRASZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc3c(cc2C(=O)N(CC(=O)NCc1ccccc1)NCn23)o4
- Standard InChI
- InChI=1S/C18H16N4O3/c1-12-7-14-16(25-12)8-15-18(24)22(20-11-21(14)15)10-17(23)19-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,23)
- Stored Murcko scaffold
- N1=Cn2c(cc3occc32)[CH]N1C[CH]NCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.546
- 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 · 1988483