Molecule card · MolClass #30815
49816749
49816749: 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
- 49816749Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30815
- InChIKey
- ZUXJPKWHCBBVGZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(cs1)C(=O)NC(C)C2CCCO2
- Standard InChI
- InChI=1S/C14H21NO2S/c1-3-5-12-8-11(9-18-12)14(16)15-10(2)13-6-4-7-17-13/h8-10,13H,3-7H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- O1CCCC1CN[CH]c2cscc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.268
- 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 · 49816749