Molecule card · MolClass #30014
26728357
26728357: 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
- 26728357Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30014
- InChIKey
- XTZVKWCDGUIAAR-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccccc3(CN2C(=O)Oc1cccnc12)
- Standard InChI
- InChI=1S/C15H14N2O2/c1-2-11-6-3-4-7-12(11)10-17-14-13(19-15(17)18)8-5-9-16-14/h3-9H,2,10H2,1H3
- Stored Murcko scaffold
- n1cccc2O[CH]N(c12)Cc3ccccc3
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
- 3
- 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
- 42.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.22
- 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 · 26728357