Molecule card · MolClass #35253
14743153
14743153: 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
- 14743153Antifungal Pump Inhibitors · compound_name14743153Mitochondrial Fusion · compound_name
- MolClass ID
- 35253
- InChIKey
- BRIVLQZOUPGFGF-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N1C=Nc4c(C1(=O))c2nc5ccccc5(nc2n4(Cc3ccc(cc3)OC))
- Standard InChI
- InChI=1S/C24H23N5O2/c1-4-15(2)29-14-25-22-20(24(29)30)21-23(27-19-8-6-5-7-18(19)26-21)28(22)13-16-9-11-17(31-3)12-10-16/h5-12,14-15H,4,13H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(c1)c3nc4ccccc4nc3n2Cc5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.607
- 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 · 14743153
Mitochondrial Fusion
Dataset #19 · 14743153