Molecule card · MolClass #34846
22412732
22412732: 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
- 22412732Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34846
- InChIKey
- VSPILHCSSFVETN-YRNVUSSQSA-N
- Canonical SMILES
- COc2cc(c(cc2(C=C1NC(NC1(=O))=S))OC)N3CCCC3
- Standard InChI
- InChI=1S/C16H19N3O3S/c1-21-13-9-12(19-5-3-4-6-19)14(22-2)8-10(13)7-11-15(20)18-16(23)17-11/h7-9H,3-6H2,1-2H3,(H2,17,18,20,23)/b11-7+
- Stored Murcko scaffold
- c1cc(ccc1C=C2[CH]N[CH]N2)N3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.064
- 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 · 22412732