Molecule card · MolClass #29502
85146427
85146427: 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
- 85146427Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29502
- InChIKey
- MWWVKAIECWPBFS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(O)C3=Cc4ccc(C#CCCN1C(=O)c2ccccc2(C1(=O)))cc4(C(=O)O3)
- Standard InChI
- InChI=1S/C24H19NO5/c1-24(2,29)20-14-16-11-10-15(13-19(16)23(28)30-20)7-5-6-12-25-21(26)17-8-3-4-9-18(17)22(25)27/h3-4,8-11,13-14,29H,6,12H2,1-2H3
- Stored Murcko scaffold
- C(#CCCn1cc2ccccc2c1)c3ccc4C=CO[CH]c4c3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.561
- 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 · 85146427