Molecule card · MolClass #17725
3122664
3122664: 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
- 17725
- InChIKey
- HJMRQILSXOHVLB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc2nc(nnc2(C))SCc3ccccc3
- Standard InChI
- InChI=1S/C18H18N4S/c1-13-8-10-16(11-9-13)19-17-14(2)21-22-18(20-17)23-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,20,22)
- Stored Murcko scaffold
- n1nc(nc(c1)Nc2ccccc2)SCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.156
- 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 · 3122664