Molecule card · MolClass #35065
17507018
17507018: 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
- 17507018Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35065
- InChIKey
- XYJJHYNEGXBUOK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC(=O)c1cccs1)c2ccc(cc2)S(=O)(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C17H19N3O4S2/c21-16(18-19-17(22)15-5-4-12-25-15)13-6-8-14(9-7-13)26(23,24)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2,(H,18,21)(H,19,22)
- Stored Murcko scaffold
- s1cccc1[CH]NN[CH]c2ccc(SN3CCCCC3)cc2
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
- 7
- 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
- 132.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.036
- 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 · 17507018