Molecule card · MolClass #34656
24807876
24807876: 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
- 24807876Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34656
- InChIKey
- VBPUCZORUYLSTE-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC1(CC(CSC(=N)N)OC1(=O))(C(=O)OCC)
- Standard InChI
- InChI=1S/C13H22N2O4S/c1-3-5-6-13(10(16)18-4-2)7-9(19-11(13)17)8-20-12(14)15/h9H,3-8H2,1-2H3,(H3,14,15)
- Stored Murcko scaffold
- O1[CH]CCC1
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.
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.735
- 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 · 24807876