Molecule card · MolClass #17145
3040451
3040451: 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
- 17145
- InChIKey
- VEVVHJTUSNUKQV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2oc3ccc1nc(N(C)C)sc1c3(c2(C))
- Standard InChI
- InChI=1S/C15H16N2O3S/c1-5-19-14(18)12-8(2)11-10(20-12)7-6-9-13(11)21-15(16-9)17(3)4/h6-7H,5H2,1-4H3
- Stored Murcko scaffold
- n1csc2c1ccc3occc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.422
- 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 · 3040451