Molecule card · MolClass #26130
26727597
26727597: 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
- 26727597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26130
- InChIKey
- VEMRIERNCZUCLY-UHFFFAOYSA-N
- Canonical SMILES
- CNNC(NC1CC2CC1C3C=CCC23)=S
- Standard InChI
- InChI=1S/C12H19N3S/c1-13-15-12(16)14-11-6-7-5-10(11)9-4-2-3-8(7)9/h2,4,7-11,13H,3,5-6H2,1H3,(H2,14,15,16)
- Stored Murcko scaffold
- C1=CC2C3CCC(C3)C2C1
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.056
- 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 · 26727597