Molecule card · MolClass #18503
1976111
1976111: 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
- 18503
- InChIKey
- NUAZSBUNDZQUAR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc4nnc(CNC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2)n4(c3ccc(F)cc3))Nc5nccs5
- Standard InChI
- InChI=1S/C25H24FN7O4S3/c26-18-5-7-19(8-6-18)33-21(30-31-25(33)39-16-22(34)29-24-27-11-14-38-24)15-28-23(35)17-3-9-20(10-4-17)40(36,37)32-12-1-2-13-32/h3-11,14H,1-2,12-13,15-16H2,(H,28,35)(H,27,29,34)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]Nc2nccs2)-c3ccccc3)CN[CH]c4ccc(SN5CCCC5)cc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 201.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 601.7 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.78
- 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 · 1976111