Molecule card · MolClass #35184
17406787
17406787: 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
- 17406787Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35184
- InChIKey
- DZMUHGJHOUZIHS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=CN(c2c(F)c(c(F)cc2(C1(=O)))N3CCOCC3)c4nc(cs4)c5ccc(c(c5)Cl)Cl
- Standard InChI
- InChI=1S/C25H19Cl2F2N3O4S/c1-2-36-24(34)15-11-32(25-30-19(12-37-25)13-3-4-16(26)17(27)9-13)21-14(23(15)33)10-18(28)22(20(21)29)31-5-7-35-8-6-31/h3-4,9-12H,2,5-8H2,1H3
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N3C=C[CH]c4ccc(cc43)N5CCOCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 566.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.267
- 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 · 17406787