Molecule card · MolClass #16541
1987059
1987059: 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
- 16541
- InChIKey
- AVUHWJQQTKZRSW-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc4nc(NC(=O)CCc1nc(no1)c2ccccc2(F))sc4(c3)
- Standard InChI
- InChI=1S/C19H15FN4O3S/c1-26-11-6-7-14-15(10-11)28-19(21-14)22-16(25)8-9-17-23-18(24-27-17)12-4-2-3-5-13(12)20/h2-7,10H,8-9H2,1H3,(H,21,22,25)
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CC[CH]Nc3nc4ccccc4s3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.045
- 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 · 1987059