Molecule card · MolClass #16772
1976874
1976874: 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
- 16772
- InChIKey
- SNWBCSVBIOVKHP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2NC4C(C(=O)N2(c1ccc(F)cc1))SC(N4(CC3CCCO3))=S)Nc5nccs5
- Standard InChI
- InChI=1S/C21H18FN5O3S4/c22-12-3-5-13(6-4-12)27-18(29)16-17(26(21(31)34-16)10-14-2-1-8-30-14)25-20(27)33-11-15(28)24-19-23-7-9-32-19/h3-7,9,14H,1-2,8,10-11H2,(H,23,24,28)
- Stored Murcko scaffold
- n1ccsc1N[CH]CSC2=NC3=C(S[CH]N3CC4OCCC4)[CH]N2c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 535.663 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.93
- 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 · 1976874