Molecule card · MolClass #32857
861390
861390: 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
- 861390Antifungal Pump Inhibitors · compound_name861390Mitochondrial Fusion · compound_name
- MolClass ID
- 32857
- InChIKey
- HGYKPBYEEWLLGP-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))C4OC(=O)C3(CCCCC3)C(=O)C4(C)(C)
- Standard InChI
- InChI=1S/C23H28N2O4/c1-15-17(19(26)25(24(15)4)16-11-7-5-8-12-16)18-22(2,3)20(27)23(21(28)29-18)13-9-6-10-14-23/h5,7-8,11-12,18H,6,9-10,13-14H2,1-4H3
- Stored Murcko scaffold
- O1[CH]C2([CH]CC1C3=CNN([CH]3)c4ccccc4)CCCCC2
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
- 6
- 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
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.179
- 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 · 861390
Mitochondrial Fusion
Dataset #19 · 861390