Molecule card · MolClass #33714
4242370
4242370: 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
- 4242370Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33714
- InChIKey
- ZPWQKFGNNRGZLL-UHFFFAOYSA-N
- Canonical SMILES
- CCC3CCCCN3(C(=O)Cn2c(cc1ccsc12)C(=O)OC)
- Standard InChI
- InChI=1S/C17H22N2O3S/c1-3-13-6-4-5-8-18(13)15(20)11-19-14(17(21)22-2)10-12-7-9-23-16(12)19/h7,9-10,13H,3-6,8,11H2,1-2H3
- Stored Murcko scaffold
- s1ccc2ccn(c12)C[CH]N3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.771
- 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 · 4242370