Molecule card · MolClass #29158
14727071
14727071: 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
- 14727071Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29158
- InChIKey
- VWCUKXQTSOQORL-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1ccc(o1)c4c(N)c3c2CC(C)(C)OCc2c(nc3s4)N5CCOCC5
- Standard InChI
- InChI=1S/C22H26N4O4S/c1-22(2)10-12-13(11-29-22)19(26-6-8-28-9-7-26)25-21-16(12)17(23)18(31-21)14-4-5-15(30-14)20(27)24-3/h4-5H,6-11,23H2,1-3H3,(H,24,27)
- Stored Murcko scaffold
- n1c2sc(cc2c3c(c1N4CCOCC4)COCC3)-c5occc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.913
- 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 · 14727071