Molecule card · MolClass #30492
26661655
26661655: 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
- Imported compound names
- 26661655Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30492
- InChIKey
- YQINBAFGCQXUBM-VIZOYTHASA-N
- Canonical SMILES
- CC(=NNC(N)=S)C2(C)(CC1(CC(C)(C)OC1(=O))C(=O)O2)
- Standard InChI
- InChI=1S/C13H19N3O4S/c1-7(15-16-10(14)21)12(4)6-13(9(18)20-12)5-11(2,3)19-8(13)17/h5-6H2,1-4H3,(H3,14,16,21)/b15-7+
- Stored Murcko scaffold
- O1[CH]C2([CH]OCC2)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.491
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26661655