Molecule card · MolClass #28942
26661728
26661728: 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
- 26661728Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28942
- InChIKey
- MLRCHYDFAHBEAT-AFUMVMLFSA-N
- Canonical SMILES
- O=C(NC(C(=O)NN=Cc1cccnc1)c3nnc(O)c2ccccc23)c4ccccc4
- Standard InChI
- InChI=1S/C23H18N6O3/c30-21(16-8-2-1-3-9-16)26-20(23(32)28-25-14-15-7-6-12-24-13-15)19-17-10-4-5-11-18(17)22(31)29-27-19/h1-14,20H,(H,26,30)(H,28,32)(H,29,31)/b25-14+
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)C([CH]NN=Cc3cnccc3)N[CH]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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.084
- 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 · 26661728