Molecule card · MolClass #29867
26662804
26662804: 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
- 26662804Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29867
- InChIKey
- FALMRISDPCTNLZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c6nc2ccccc2n6(Cc5nnc(n5(c3ccc4OCCOc4(c3)))S)
- Standard InChI
- InChI=1S/C23H18N6O2S/c32-23-27-26-21(29(23)15-8-9-19-20(13-15)31-12-11-30-19)14-28-18-7-2-1-5-16(18)25-22(28)17-6-3-4-10-24-17/h1-10,13H,11-12,14H2,(H,27,32)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccc3OCCOc3c2)Cn4c(nc5ccccc54)-c6ncccc6
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.768
- 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 · 26662804