Molecule card · MolClass #29773
87341413
87341413: 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
- 87341413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29773
- InChIKey
- HGSKHVXPHGNQIX-POAVHNMLSA-N
- Canonical SMILES
- COC5CCC4(C)(C(CCC3C4(CCC2(C)(C3(CC(OC12(CCCO1))C(=O)O))))C5)
- Standard InChI
- InChI=1S/C24H38O5/c1-22-10-7-16(27-3)13-15(22)5-6-17-18(22)8-11-23(2)19(17)14-20(21(25)26)29-24(23)9-4-12-28-24/h15-20H,4-14H2,1-3H3,(H,25,26)/t15-,16-,17+,18-,19-,20+,22-,23-,24+/m0/s1
- Stored Murcko scaffold
- O1CCCC12OCCC3C4CCC5CCCCC5C4CCC32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.519
- 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 · 87341413