Molecule card · MolClass #29817
26727818
26727818: 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
- 26727818Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29817
- InChIKey
- QGUZPMBEHDBDDS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cc2cc(C)nnc2(O)
- Standard InChI
- InChI=1S/C13H14N2O/c1-9-3-5-11(6-4-9)8-12-7-10(2)14-15-13(12)16/h3-7H,8H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- n1ncc(cc1)Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.769
- 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 · 26727818