Molecule card · MolClass #48092

4259861

4259861: 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: 4259861Mitochondrial Fusion · compound_name
MolClass ID: 48092
InChIKey: AFJCCTXJVFVHQQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2C(=O)CC(C2(=O))n4c(CCCCO)nc3ccccc34
Standard InChI: InChI=1S/C22H23N3O4/c1-29-16-11-9-15(10-12-16)24-21(27)14-19(22(24)28)25-18-7-3-2-6-17(18)23-20(25)8-4-5-13-26/h2-3,6-7,9-12,19,26H,4-5,8,13-14H2,1H3
Stored Murcko scaffold: n1cn(c2ccccc12)C3[CH]N([CH]C3)c4ccccc4

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.

1984669#16986
14743251#43429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 84.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.082; 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 · 4259861