Molecule card · MolClass #33191
22414566
22414566: 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
- 22414566Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33191
- InChIKey
- FJTPXNZVTDBLEX-UHFFFAOYSA-N
- Canonical SMILES
- CC1OC(C)(C)OC1C4CNc2nc(nc(O)c2N4(C(=O)c3cccnc3))NC(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C23H30N6O5/c1-12-16(34-23(5,6)33-12)14-11-25-17-15(29(14)19(31)13-8-7-9-24-10-13)18(30)27-21(26-17)28-20(32)22(2,3)4/h7-10,12,14,16H,11H2,1-6H3,(H3,25,26,27,28,30,32)
- Stored Murcko scaffold
- n1cnc2NCC(N([CH]c3cnccc3)c2c1)C4OCOC4
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.763
- 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 · 22414566