Molecule card · MolClass #28189
24789671
24789671: 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
- 24789671Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28189
- InChIKey
- VBIBDEGANQRBTK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C1CCCCC1)c2cnc(O)nc2(O)
- Standard InChI
- InChI=1S/C11H17N3O2/c1-14(8-5-3-2-4-6-8)9-7-12-11(16)13-10(9)15/h7-8H,2-6H2,1H3,(H2,12,13,15,16)
- Stored Murcko scaffold
- n1cncc(c1)NC2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.41
- 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 · 24789671