Molecule card · MolClass #26158
857647
857647: 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
- 857647Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26158
- InChIKey
- ZVEXIEYAKCXGHF-UHFFFAOYSA-N
- Canonical SMILES
- CC36(CCC(=O)N6(c4c2c1CCCCc1c(nc2sc4(C(=O)N3))N5CCOCC5))
- Standard InChI
- InChI=1S/C21H24N4O3S/c1-21-7-6-14(26)25(21)16-15-12-4-2-3-5-13(12)18(24-8-10-28-11-9-24)22-20(15)29-17(16)19(27)23-21/h2-11H2,1H3,(H,23,27)
- Stored Murcko scaffold
- n1c2sc3[CH]NC4N([CH]CC4)c3c2c5c(c1N6CCOCC6)CCCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 857647