Molecule card · MolClass #26979
848480
848480: 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
- 848480Antifungal Pump Inhibitors · compound_name848480Mitochondrial Fusion · compound_name
- MolClass ID
- 26979
- InChIKey
- STEPKYNRQJONAV-UHFFFAOYSA-N
- Canonical SMILES
- O=C5C2=C(c3ccccc3(CC12(CCCC1)))n6nnnc6(N5(Cc4ccccc4))
- Standard InChI
- InChI=1S/C23H21N5O/c29-21-19-20(18-11-5-4-10-17(18)14-23(19)12-6-7-13-23)28-22(24-25-26-28)27(21)15-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2
- Stored Murcko scaffold
- n1nc2n(n1)C=3c4ccccc4CC5(C3[CH]N2Cc6ccccc6)CCCC5
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.886
- 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 · 848480
Mitochondrial Fusion
Dataset #19 · 848480