Molecule card · MolClass #47526

7970766

7970766: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 7970766Mitochondrial Fusion · compound_name
MolClass ID: 47526
InChIKey: NDHQXIIVAUUZKN-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(CN1CCNC(=O)C1(CC(=O)O))c(c2)OC
Standard InChI: InChI=1S/C15H20N2O5/c1-21-11-4-3-10(13(7-11)22-2)9-17-6-5-16-15(20)12(17)8-14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,20)(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)CN2C[CH]NCC2

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.

24800218#41770
7970576#47595

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.208; 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.

Mitochondrial Fusion
Dataset #19 · 7970766