Molecule card · MolClass #28653
14733036
14733036: 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
- 14733036Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28653
- InChIKey
- TUMKDYXUZZFQNH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c4c(nn(c2ccc3OCCOc3(c2))[n+]4([O-]))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H19N5O5/c1-11-4-6-18(7-5-11)16-15(21(23)24)17-19(20(16)22)12-2-3-13-14(10-12)26-9-8-25-13/h2-3,10-11H,4-9H2,1H3
- Stored Murcko scaffold
- n1cc([nH+]n1-c2ccc3OCCOc3c2)N4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.225
- 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 · 14733036