Molecule card · MolClass #35088
17505361
17505361: 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
- 17505361Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35088
- InChIKey
- FEPWHJZCQSXKQD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2
- Standard InChI
- InChI=1S/C16H16N6O3S/c1-10-2-4-12(5-3-10)25-8-13(23)21-22-14(24)9-26-16-19-7-11(6-17)15(18)20-16/h2-5,7H,8-9H2,1H3,(H,21,23)(H,22,24)(H2,18,19,20)
- Stored Murcko scaffold
- n1cccnc1SC[CH]NN[CH]COc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 168.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.815
- 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 · 17505361