Molecule card · MolClass #41808

24786434

24786434: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24786434Mitochondrial Fusion · compound_name
MolClass ID: 41808
InChIKey: KYTQTCLKMFIJGO-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN4CCN(Cc2cccc3nonc23)CC4(CCO)
Standard InChI: InChI=1S/C21H26N4O3/c1-27-19-6-2-4-16(12-19)13-25-10-9-24(15-18(25)8-11-26)14-17-5-3-7-20-21(17)23-28-22-20/h2-7,12,18,26H,8-11,13-15H2,1H3
Stored Murcko scaffold: n1onc2c1cccc2CN3CCN(Cc4ccccc4)CC3

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.

24799380#38239
24784266#39687

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.377; 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 · 24786434