Molecule card · MolClass #29024
26662869
26662869: 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
- 26662869Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29024
- InChIKey
- HOXGTTHVPODHMK-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(C#N)c4nc1ccccc1n4(c(NCCCO)c3(Cc2ccccc2))
- Standard InChI
- InChI=1S/C23H22N4O/c1-16-18(14-17-8-3-2-4-9-17)22(25-12-7-13-28)27-21-11-6-5-10-20(21)26-23(27)19(16)15-24/h2-6,8-11,25,28H,7,12-14H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3cc(ccc13)Cc4ccccc4
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.
- 1579424#16128
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.655
- 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 · 26662869