Molecule card · MolClass #43070

4241778

4241778: 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: 4241778Mitochondrial Fusion · compound_name
MolClass ID: 43070
InChIKey: ONNUGWUWZYDGFG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n3nnc2C(=O)N(C=Nc23)CC(=O)N4CCCCC4
Standard InChI: InChI=1S/C18H20N6O3/c1-27-14-7-5-6-13(10-14)24-17-16(20-21-24)18(26)23(12-19-17)11-15(25)22-8-3-2-4-9-22/h5-7,10,12H,2-4,8-9,11H2,1H3
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]N4CCCCC4

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.

7970822#43000
4246002#43073

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.963; 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 · 4241778