Molecule card · MolClass #29023
85146457
85146457: 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
- 85146457Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29023
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(OCC#CCSc1nnc(o1)c3cccc2ccccc23)c5cccc4[nH]ccc45
- Standard InChI
- null
- Stored Murcko scaffold
- C(#CCSc1nnc(o1)-c2cccc3ccccc32)CO[CH]c4cccc5[nH]ccc45
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.874
- 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 · 85146457