Molecule card · MolClass #28628
26724960
26724960: 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
- 26724960Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28628
- InChIKey
- PDJWGZRITICYHT-FLMIABFCSA-N
- Canonical SMILES
- COC(=O)C2CC3(O)(C(O)C(O)C(O)CC3(N2(CC=Cc1ccccc1)))
- Standard InChI
- InChI=1S/C19H25NO6/c1-26-18(24)13-11-19(25)15(10-14(21)16(22)17(19)23)20(13)9-5-8-12-6-3-2-4-7-12/h2-8,13-17,21-23,25H,9-11H2,1H3/b8-5+/t13-,14-,15+,16-,17-,19-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C=CCN2CCC3CCCCC23
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.107
- 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 · 26724960