Molecule card · MolClass #26482
49669895
49669895: 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
- 49669895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26482
- InChIKey
- NMTGXAKMAWZRIF-UAJALQGBSA-N
- Canonical SMILES
- CC4CC1OC(=O)C2(C)(C(=O)CCC(C)(C12)C4(O)(CCc3ccoc3))
- Standard InChI
- InChI=1S/C20H26O5/c1-12-10-14-16-18(2,7-5-15(21)19(16,3)17(22)25-14)20(12,23)8-4-13-6-9-24-11-13/h6,9,11-12,14,16,23H,4-5,7-8,10H2,1-3H3/t12-,14?,16?,18+,19+,20-/m1/s1
- Stored Murcko scaffold
- o1ccc(c1)CCC2CCC3O[CH]C4[CH]CCC2C43
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.865
- 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 · 49669895