Molecule card · MolClass #29944
865019
865019: 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
- 865019Antifungal Pump Inhibitors · compound_name865019Mitochondrial Fusion · compound_name
- MolClass ID
- 29944
- InChIKey
- KDNBQUPZCRVNSK-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC2c1ccccc1C(=O)N2C34(CCCCC3)
- Standard InChI
- InChI=1S/C15H16N2O2/c18-13-11-7-3-2-6-10(11)12-16-14(19)15(17(12)13)8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2,(H,16,19)
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]N3C2N[CH]C34CCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.04
- 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 · 865019
Mitochondrial Fusion
Dataset #19 · 865019