Molecule card · MolClass #34773
26658423
26658423: 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
- 26658423Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34773
- InChIKey
- VXULPMXECROZSS-LDADJPATSA-N
- Canonical SMILES
- Oc2ccccc2(C=NNC(=O)C(=O)NCCCN1CCOCC1)
- Standard InChI
- InChI=1S/C16H22N4O4/c21-14-5-2-1-4-13(14)12-18-19-16(23)15(22)17-6-3-7-20-8-10-24-11-9-20/h1-2,4-5,12,21H,3,6-11H2,(H,17,22)(H,19,23)/b18-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH][CH]NCCCN2CCOCC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.864
- 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 · 26658423