Molecule card · MolClass #25914
49648597
49648597: 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
- 49648597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25914
- InChIKey
- CWVUTLNSLUOPFE-ZCFHBRKKSA-N
- Canonical SMILES
- CC34(CCC2(O)(C(CC=C1CC(=O)CCC12(C))C4(CC=C3(C#N))))
- Standard InChI
- InChI=1S/C20H25NO2/c1-18-9-10-20(23)17(16(18)5-4-14(18)12-21)6-3-13-11-15(22)7-8-19(13,20)2/h3-4,16-17,23H,5-11H2,1-2H3/t16?,17?,18-,19+,20-/m1/s1
- Stored Murcko scaffold
- C1=CC2CCC3C4C(=CCC3C2C1)C[CH]CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.332
- 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 · 49648597