Molecule card · MolClass #27213
22402868
22402868: 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
- 22402868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27213
- InChIKey
- UBNHSUDDUPBCLB-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Nc4nc(c(C#N)c5c6CC(=O)N(c1ccc2ccccc2(c1))c6(nc(N3)c45))N7CCCCCC7
- Standard InChI
- InChI=1S/C29H25N7O/c1-17-31-26-25-24(22(16-30)28(33-26)35-12-6-2-3-7-13-35)21-15-23(37)36(29(21)34-27(25)32-17)20-11-10-18-8-4-5-9-19(18)14-20/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,31,32,33,34)
- Stored Murcko scaffold
- N1=CNc2nc3c(c4cc(nc1c24)N5CCCCCC5)C[CH]N3c6ccc7ccccc7c6
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
- 8
- 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
- 97.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.236
- 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 · 22402868