Molecule card · MolClass #15386
1523547
1523547: 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
- 15386
- InChIKey
- PSYPPCSTOSQPLH-UHFFFAOYSA-N
- Canonical SMILES
- CCSc1nnc2c4ccccc4(NC(Oc2(n1))c3ccc(cc3)C(=O)O)
- Standard InChI
- InChI=1S/C19H16N4O3S/c1-2-27-19-21-17-15(22-23-19)13-5-3-4-6-14(13)20-16(26-17)11-7-9-12(10-8-11)18(24)25/h3-10,16,20H,2H2,1H3,(H,24,25)
- Stored Murcko scaffold
- n1nc-2c(nc1)OC(Nc3ccccc23)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.736
- 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 · 1523547