Molecule card · MolClass #26514
26725045
26725045: 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
- 26725045Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26514
- InChIKey
- OWQYMGKGIPXNIU-ANGPLYBPSA-N
- Canonical SMILES
- COC(=O)C2CC3(O)(C(O)C(O)C(O)CC3(N2(Cc1ccc(C)s1)))
- Standard InChI
- InChI=1S/C16H23NO6S/c1-8-3-4-9(24-8)7-17-10(15(21)23-2)6-16(22)12(17)5-11(18)13(19)14(16)20/h3-4,10-14,18-20,22H,5-7H2,1-2H3/t10-,11-,12+,13-,14-,16-/m0/s1
- Stored Murcko scaffold
- s1cccc1CN2CCC3CCCCC23
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.582
- 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 · 26725045