Molecule card · MolClass #32886
24813638
24813638: 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
- 24813638Antifungal Pump Inhibitors · compound_name24813638Mitochondrial Fusion · compound_name
- MolClass ID
- 32886
- InChIKey
- FNRLQEQMLKBPDI-UHFFFAOYSA-N
- Canonical SMILES
- CC4c5nc1ccccc1n5(C(CC(=O)NC2CC2)C(=O)N4(Cc3ccccc3))
- Standard InChI
- InChI=1S/C23H24N4O2/c1-15-22-25-18-9-5-6-10-19(18)27(22)20(13-21(28)24-17-11-12-17)23(29)26(15)14-16-7-3-2-4-8-16/h2-10,15,17,20H,11-14H2,1H3,(H,24,28)
- Stored Murcko scaffold
- n1c2ccccc2n3c1CN([CH]C3C[CH]NC4CC4)Cc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.436
- 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 · 24813638
Mitochondrial Fusion
Dataset #19 · 24813638