Molecule card · MolClass #15183
1721459
1721459: 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
- 15183
- InChIKey
- MKJVCTQFIXPQPV-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(C)NC(=O)c2c(C)c1c(nc(C)nc1s2)N3CCOCC3
- Standard InChI
- InChI=1S/C18H26N4O2S/c1-5-6-11(2)19-17(23)15-12(3)14-16(22-7-9-24-10-8-22)20-13(4)21-18(14)25-15/h11H,5-10H2,1-4H3,(H,19,23)
- Stored Murcko scaffold
- n1cnc(c2ccsc12)N3CCOCC3
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.
- 1691123#14877
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.978
- 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 · 1721459