Molecule card · MolClass #33716
49647010
49647010: 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
- 49647010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33716
- InChIKey
- BYFVAWVWHDPHGP-HLVCTGTRSA-N
- Canonical SMILES
- CC1=CCCC3C(C=C(C)CC1)OC(=O)C3(CN2CCCCC2)
- Standard InChI
- InChI=1S/C20H31NO2/c1-15-7-6-8-17-18(14-21-11-4-3-5-12-21)20(22)23-19(17)13-16(2)10-9-15/h7,13,17-19H,3-6,8-12,14H2,1-2H3/b15-7+,16-13+
- Stored Murcko scaffold
- O1[CH]C(CN2CCCCC2)C3CCC=CCCC=CC13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.784
- 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 · 49647010