Molecule card · MolClass #28386
49647176
49647176: 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
- 49647176Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28386
- InChIKey
- HKZWMSPWKAUXGZ-FEFRSRAWSA-N
- Canonical SMILES
- CC45(CCC(=O)CC5(CCC3C4(CCC2(C)(C3(CCC12(CCO1))))))
- Standard InChI
- InChI=1S/C21H32O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h14,16-18H,3-13H2,1-2H3/t14?,16?,17?,18?,19-,20-,21+/m0/s1
- Stored Murcko scaffold
- O1CCC12CCC3C4CCC5C[CH]CCC5C4CCC32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.159
- 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 · 49647176