Molecule card · MolClass #29853
49645679
49645679: 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
- 49645679Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29853
- InChIKey
- Not recorded
- Canonical SMILES
- O=C1CCCC(=C1)c2ccc3[nH]ccc3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- c1cc2cc(ccc2[nH]1)C3=C[CH]CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.524
- 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 · 49645679