Molecule card · MolClass #46410

17506362

17506362: 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: 17506362Mitochondrial Fusion · compound_name
MolClass ID: 46410
InChIKey: LLBJGSNZMIRERE-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccccc1)C4=NN(c2ccccc2)C5C(=O)N(c3ccccc3)C(=O)C45
Standard InChI: InChI=1S/C24H17N3O3/c28-22(16-10-4-1-5-11-16)20-19-21(27(25-20)18-14-8-3-9-15-18)24(30)26(23(19)29)17-12-6-2-7-13-17/h1-15,19,21H
Stored Murcko scaffold: N1=C([CH]c2ccccc2)C3[CH]N([CH]C3N1c4ccccc4)c5ccccc5

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.

17511614#44828
22401326#47667

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.485; 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 · 17506362