Molecule card · MolClass #33005
26727907
26727907: 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
- 26727907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33005
- InChIKey
- VFXIAGIUYUUNQU-GFCCVEGCSA-N
- Canonical SMILES
- CC(C)(C)CN1C(CNC(=O)C1(=O))Cc2ccc(O)cc2
- Standard InChI
- InChI=1S/C16H22N2O3/c1-16(2,3)10-18-12(9-17-14(20)15(18)21)8-11-4-6-13(19)7-5-11/h4-7,12,19H,8-10H2,1-3H3,(H,17,20)/t12-/m1/s1
- Stored Murcko scaffold
- [N]1[CH][CH]NCC1Cc2ccccc2
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
- 5
- 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
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.225
- 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 · 26727907