Molecule card · MolClass #28130
24804584
24804584: 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
- 24804584Antifungal Pump Inhibitors · compound_name24804584Mitochondrial Fusion · compound_name
- MolClass ID
- 28130
- InChIKey
- DJFHXCQDOPXQJX-UHFFFAOYSA-N
- Canonical SMILES
- Cc4c(C#N)c2nc1ccccc1n2c3c4(CCN3(CCN(C)C))
- Standard InChI
- InChI=1S/C19H21N5/c1-13-14-8-9-23(11-10-22(2)3)19(14)24-17-7-5-4-6-16(17)21-18(24)15(13)12-20/h4-7H,8-11H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1ccc4c3NCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.204
- 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 · 24804584
Mitochondrial Fusion
Dataset #19 · 24804584