Molecule card · MolClass #43102

861569

861569: 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: 861569Mitochondrial Fusion · compound_name
MolClass ID: 43102
InChIKey: YDZKQEDKBUHTJD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N4C(=O)C5ON(c2ccccc2)C(c3ccncc3)C5(C4(=O))
Standard InChI: InChI=1S/C23H19N3O3/c1-15-7-9-17(10-8-15)25-22(27)19-20(16-11-13-24-14-12-16)26(29-21(19)23(25)28)18-5-3-2-4-6-18/h2-14,19-21H,1H3
Stored Murcko scaffold: n1ccc(cc1)C2N(OC3[CH]N([CH]C32)c4ccccc4)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.

861800#41010
861445#41942
861413#41957
861494#43160

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.696; 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 · 861569