Molecule card · MolClass #15583
1975908
1975908: 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
- 15583
- InChIKey
- NCHUAWHQXODSMV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1csc(n1)NC(=O)c2cc3nc(cc(n3(n2))C(F)(F)F)c4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C22H16F3N5O5S/c1-2-33-19(31)6-12-9-36-21(26-12)28-20(32)14-8-18-27-13(7-17(22(23,24)25)30(18)29-14)11-3-4-15-16(5-11)35-10-34-15/h3-5,7-9H,2,6,10H2,1H3,(H,26,28,32)
- Stored Murcko scaffold
- n1ccsc1N[CH]c2nn3ccc(nc3c2)-c4ccc5OCOc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 519.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.21
- 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 · 1975908