Molecule card · MolClass #35256
14742340
14742340: 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
- 14742340Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35256
- InChIKey
- VXDQDIVHBFUZKI-PGACXJNKSA-N
- Canonical SMILES
- CC(C)C(C(=O)O)N2C(=O)C(=CC=Cc1ccco1)SC2=S
- Standard InChI
- InChI=1S/C15H15NO4S2/c1-9(2)12(14(18)19)16-13(17)11(22-15(16)21)7-3-5-10-6-4-8-20-10/h3-9,12H,1-2H3,(H,18,19)/b5-3+,11-7-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CC=Cc2occc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.767
- 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 · 14742340