Molecule card · MolClass #25942
24806550
24806550: 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
- 24806550Antifungal Pump Inhibitors · compound_name24806550Mitochondrial Fusion · compound_name
- MolClass ID
- 25942
- InChIKey
- AMORDMNBOMYMPR-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc4C(C)=CC(C)(C)N5C(=O)C2(C(C#N)=C(N)Oc1nc(O)nc(O)c12)(c(c3)c45)
- Standard InChI
- InChI=1S/C23H21N5O4/c1-5-11-6-12-10(2)8-22(3,4)28-16(12)13(7-11)23(20(28)30)14(9-24)17(25)32-19-15(23)18(29)26-21(31)27-19/h6-8H,5,25H2,1-4H3,(H2,26,27,29,31)
- Stored Murcko scaffold
- n1cnc2OC=CC3([CH]N4c5c(cccc53)C=CC4)c2c1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.509
- 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 · 24806550
Mitochondrial Fusion
Dataset #19 · 24806550