Molecule card · MolClass #26921
4256730
4256730: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4256730Antifungal Pump Inhibitors · compound_name4256730Mitochondrial Fusion · compound_name
- MolClass ID
- 26921
- InChIKey
- TXAFNRORXUSFMX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc4C(C)=CC(C)(C)N5C(=O)C2(N=C(N)NC(Nc1ccccc1)=N2)c(c3)c45
- Standard InChI
- InChI=1S/C23H24N6O/c1-13-10-16-14(2)12-22(3,4)29-18(16)17(11-13)23(19(29)30)27-20(24)26-21(28-23)25-15-8-6-5-7-9-15/h5-12H,1-4H3,(H4,24,25,26,27,28)
- Stored Murcko scaffold
- N1=CNC(=NC12[CH]N3c4c(cccc42)C=CC3)Nc5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.082
- 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 · 4256730
Mitochondrial Fusion
Dataset #19 · 4256730