Molecule card · MolClass #46611

24836148

24836148: 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: 24836148Mitochondrial Fusion · compound_name
MolClass ID: 46611
InChIKey: HUQUAGGRPUHPOH-UHFFFAOYSA-N
Canonical SMILES: COCCN(C(=O)C1CCCC1)C=3C(=O)NC(=O)N(Cc2ccccc2)C=3(N)
Standard InChI: InChI=1S/C20H26N4O4/c1-28-12-11-23(19(26)15-9-5-6-10-15)16-17(21)24(20(27)22-18(16)25)13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13,21H2,1H3,(H,22,25,27)
Stored Murcko scaffold: [N]([CH]C1CCCC1)C=2[CH]N[CH]N(C2)Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.527; 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 · 24836148