Molecule card · MolClass #16887
1296674
1296674: 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
- 16887
- InChIKey
- XFHVAWIJMSDKDA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nc1ccccc1n2S(=O)(=O)c3cccs3)NCc4cccs4
- Standard InChI
- InChI=1S/C18H15N3O3S4/c22-16(19-11-13-5-3-9-25-13)12-27-18-20-14-6-1-2-7-15(14)21(18)28(23,24)17-8-4-10-26-17/h1-10H,11-12H2,(H,19,22)
- Stored Murcko scaffold
- n1c(SC[CH]NCc2sccc2)n(Sc3sccc3)c4ccccc14
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 171.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.435
- 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 · 1296674