Molecule card · MolClass #27436
85201105
85201105: 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
- 85201105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27436
- InChIKey
- NGSJEMXPVFIVJG-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C2=CC(=O)c3cc(ccc3(O2))C#CC4(O)(CCCCC4)
- Standard InChI
- InChI=1S/C25H25NO3/c1-26(2)20-9-7-19(8-10-20)24-17-22(27)21-16-18(6-11-23(21)29-24)12-15-25(28)13-4-3-5-14-25/h6-11,16-17,28H,3-5,13-14H2,1-2H3
- Stored Murcko scaffold
- C(#CC1CCCCC1)c2ccc3OC(=C[CH]c3c2)c4ccccc4
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
- 3
- 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
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.271
- 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 · 85201105