Molecule card · MolClass #29538
26728389
26728389: 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
- 26728389Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29538
- InChIKey
- DJIFIECNPHKMJV-HSZRJFAPSA-N
- Canonical SMILES
- CC(c1ccccc1)n4nnc(COCc2ccccc2)c4(C#CCOCc3ccccc3)
- Standard InChI
- InChI=1S/C28H27N3O2/c1-23(26-16-9-4-10-17-26)31-28(18-11-19-32-20-24-12-5-2-6-13-24)27(29-30-31)22-33-21-25-14-7-3-8-15-25/h2-10,12-17,23H,19-22H2,1H3/t23-/m1/s1
- Stored Murcko scaffold
- C(#CCOCc1ccccc1)c2c(nnn2Cc3ccccc3)COCc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.718
- 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 · 26728389