Molecule card · MolClass #27442
4248188
4248188: 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
- 4248188Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27442
- InChIKey
- NRCILBJQBRWWFJ-UHFFFAOYSA-N
- Canonical SMILES
- COCCN2CN(Cc1ccco1)C(=S)SC2
- Standard InChI
- InChI=1S/C11H16N2O2S2/c1-14-6-4-12-8-13(11(16)17-9-12)7-10-3-2-5-15-10/h2-3,5H,4,6-9H2,1H3
- Stored Murcko scaffold
- o1cccc1CN2[CH]SCNC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.996
- 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 · 4248188