Molecule card · MolClass #38807

844938

844938: 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: 844938Mitochondrial Fusion · compound_name
MolClass ID: 38807
InChIKey: ALTUWMIHRGZALH-UHFFFAOYSA-N
Canonical SMILES: C=CCN4C(=O)C2C(C(=O)NC)C1(C)(C=CC2(O1)C4(C(=O)NCc3ccc(cc3)OC))
Standard InChI: InChI=1S/C23H27N3O5/c1-5-12-26-18(20(28)25-13-14-6-8-15(30-4)9-7-14)23-11-10-22(2,31-23)16(19(27)24-3)17(23)21(26)29/h5-11,16-18H,1,12-13H2,2-4H3,(H,24,27)(H,25,28)
Stored Murcko scaffold: [N]1[CH]C2CC3OC2(C=C3)C1[CH]NCc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.05; 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 · 844938