Molecule card · MolClass #30989
85146559
85146559: 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
- 85146559Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30989
- InChIKey
- Not recorded
- Canonical SMILES
- COc1cc(cc(c1)c4c(C#Cc2ccsc2)c3cc(ccc3n4(C))c6cccc5[nH]cc(C=O)c56)OC
- Standard InChI
- null
- Stored Murcko scaffold
- C(#Cc1c2cc(ccc2[nH]c1-c3ccccc3)-c4cccc5[nH]ccc54)c6cscc6
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 516.612 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.271
- 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 · 85146559