Molecule card · MolClass #25710
26666143
26666143: 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
- 26666143Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25710
- InChIKey
- XADINUBCUPOOON-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=CC=CC=C2(NN=C1CCCCC1)
- Standard InChI
- InChI=1S/C13H16N2O/c16-13-10-6-2-5-9-12(13)15-14-11-7-3-1-4-8-11/h2,5-6,9-10H,1,3-4,7-8H2,(H,15,16)
- Stored Murcko scaffold
- N(NC=1[CH]C=CC=CC1)=C2CCCCC2
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
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.916
- 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 · 26666143