Molecule card · MolClass #27641
24783111
24783111: 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
- 24783111Antifungal Pump Inhibitors · compound_name24783111Mitochondrial Fusion · compound_name
- MolClass ID
- 27641
- InChIKey
- MVEIQAYTEARGHX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)c4c(C#N)c(N)nc3c4(C(=O)N=C2N3(C=CS2))
- Standard InChI
- InChI=1S/C18H13N5O3S/c1-25-9-3-4-12(26-2)10(7-9)13-11(8-19)15(20)21-16-14(13)17(24)22-18-23(16)5-6-27-18/h3-7H,1-2H3,(H2,20,21)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3[CH]N=C4SC=CN4c13
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.
- 24823850#38434
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.598
- 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 · 24783111
Mitochondrial Fusion
Dataset #19 · 24783111