Molecule card · MolClass #29825
47196176
47196176: 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
- 47196176Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29825
- InChIKey
- DYNIGKOFZWSQPZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)nnn2C3CCCCC3Cl
- Standard InChI
- InChI=1S/C12H14ClN3/c13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-15-16/h2,4,6,8-9,11H,1,3,5,7H2
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.902
- 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 · 47196176