Molecule card · MolClass #17868
3124199
3124199: 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
- 17868
- InChIKey
- NWBNPNURJLRBGL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCSCc2cnn(c1ccccc1)c2n3cccc3)NCc4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C25H24N4O3S/c30-24(26-15-19-8-9-22-23(14-19)32-18-31-22)10-13-33-17-20-16-27-29(21-6-2-1-3-7-21)25(20)28-11-4-5-12-28/h1-9,11-12,14,16H,10,13,15,17-18H2,(H,26,30)
- Stored Murcko scaffold
- n1cc(c(-n2cccc2)n1-c3ccccc3)CSCC[CH]NCc4ccc5OCOc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.921
- 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 · 3124199