Molecule card · MolClass #18178
1928101
1928101: 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
- 18178
- InChIKey
- CVGZYFIYVYSFAQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1)s2
- Standard InChI
- InChI=1S/C17H20N4O4S2/c1-11-20-21-17(27-11)19-14(22)10-25-16(24)13(8-9-26-2)18-15(23)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,18,23)(H,19,21,22)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CO[CH]CN[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.744
- 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 · 1928101