Molecule card · MolClass #31351
17434040
17434040: 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
- 17434040Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31351
- InChIKey
- CGOYDOLGTXOQMK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C(=O)c3c(c2ccc(F)cc2s3)Cl
- Standard InChI
- InChI=1S/C14H10ClFN2OS/c1-7-5-8(2)18(17-7)14(19)13-12(15)10-4-3-9(16)6-11(10)20-13/h3-6H,1-2H3
- Stored Murcko scaffold
- n1cccn1[CH]c2sc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.631
- 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 · 17434040