Molecule card · MolClass #17670
3120500
3120500: 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
- 17670
- InChIKey
- VUNKVEVRSZSEPL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc2c(nc(NC1CCCCN1)s2)c3ccccc3
- Standard InChI
- InChI=1S/C18H17N3O2S/c1-2-23-16(22)12-14-17(13-8-4-3-5-9-13)21-18(24-14)20-15-10-6-7-11-19-15/h3-11H,2,12H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1ccccc1Nc2nc(cs2)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.517
- 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 · 3120500