Molecule card · MolClass #15284
1582116
1582116: 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
- 15284
- InChIKey
- QGIOMYWMHLGASD-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1ccc(o1)c4c(N)c3c2CCCCc2c(nc3s4)N5CCOCC5
- Standard InChI
- InChI=1S/C21H24N4O3S/c1-23-20(26)15-7-6-14(28-15)18-17(22)16-12-4-2-3-5-13(12)19(24-21(16)29-18)25-8-10-27-11-9-25/h6-7H,2-5,8-11,22H2,1H3,(H,23,26)
- Stored Murcko scaffold
- n1c2sc(cc2c3c(c1N4CCOCC4)CCCC3)-c5occc5
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.
- 856745#52427
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.399
- 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 · 1582116