Molecule card · MolClass #29507
843277
843277: 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
- 843277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29507
- InChIKey
- APRSGORHRBTTNJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COCC2CC1(CC(C)C(=O)CC1(=O))C(=O)O2
- Standard InChI
- InChI=1S/C15H22O5/c1-9(2)7-19-8-11-6-15(14(18)20-11)5-10(3)12(16)4-13(15)17/h9-11H,4-8H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C2([CH]C[CH]CC2)CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.595
- 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 · 843277