Molecule card · MolClass #35004
17512031
17512031: 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
- 17512031Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35004
- InChIKey
- GGGPNDHSHIOAGS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CC(C)(C)SCc1sc3(NC(Nc2ccccc2)=S)
- Standard InChI
- InChI=1S/C19H22N2O2S3/c1-4-23-17(22)15-13-10-19(2,3)25-11-14(13)26-16(15)21-18(24)20-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,20,21,24)
- Stored Murcko scaffold
- s1c(cc2c1CSCC2)N[CH]Nc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.589 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.375
- 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 · 17512031