Molecule card · MolClass #26464
14718853
14718853: 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
- 14718853Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26464
- InChIKey
- Not recorded
- Canonical SMILES
- CCC(=CC=CC2C=CC1CCCC1C2C(=O)c3ccc[nH]3)C4OC(CCC4(C))C(C)C(=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- O1CCCCC1C=CC=CC2C=CC3CCCC3C2[CH]c4ccc[nH]4
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.
- 14718853#51924
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.617 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.199
- 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 · 14718853