Molecule card · MolClass #26455
858501
858501: 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
- 858501Antifungal Pump Inhibitors · compound_name858501Mitochondrial Fusion · compound_name
- MolClass ID
- 26455
- InChIKey
- CIKKCPZUSSSBJK-OJOKCITNSA-N
- Canonical SMILES
- O=C2C4C1C=CC(C1)C4(C(=O)N2n3cnnc3)
- Standard InChI
- InChI=1S/C11H10N4O2/c16-10-8-6-1-2-7(3-6)9(8)11(17)15(10)14-4-12-13-5-14/h1-2,4-9H,3H2/t6-,7+,8+,9-
- Stored Murcko scaffold
- n1ncn(c1)N2[CH]C3C4C=CC(C4)C3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.469
- 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 · 858501
Mitochondrial Fusion
Dataset #19 · 858501