Molecule card · MolClass #46514

861909

861909: 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: 861909Mitochondrial Fusion · compound_name
MolClass ID: 46514
InChIKey: ODAQEXPEXRLXOF-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1C4C5C(=O)N(c2ccccc2)C(=O)C5(ON4(c3ccccc3))
Standard InChI: InChI=1S/C24H20N2O4/c1-29-19-15-9-8-14-18(19)21-20-22(30-26(21)17-12-6-3-7-13-17)24(28)25(23(20)27)16-10-4-2-5-11-16/h2-15,20-22H,1H3
Stored Murcko scaffold: O1N(c2ccccc2)C(c3ccccc3)C4[CH]N([CH]C14)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.

864239#42144
862519#44880
863903#44949
JFD 03552#81030

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.426; 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 · 861909