Molecule card · MolClass #14770
1986017
1986017: 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
- 14770
- InChIKey
- PDBXZRDQBLMKFR-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c3nc(C)nc2c1cc4COC(C)(C)Cc4(nc1sc23)
- Standard InChI
- InChI=1S/C19H24N4OS/c1-6-23(7-2)17-16-15(20-11(3)21-17)13-8-12-10-24-19(4,5)9-14(12)22-18(13)25-16/h8H,6-7,9-10H2,1-5H3
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(cc32)COCC4)c1
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.
- 24808555#29489
- 22403856#38194
- 24794078#40641
- 859036#44426
- CCN(CC)c1ncnc2c1sc1nc3CC(C)(C)OCc3cc12#151283
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 1986017