Molecule card · MolClass #47705

4251488

4251488: 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: 4251488Mitochondrial Fusion · compound_name
MolClass ID: 47705
InChIKey: WDKLGICSUMGUFK-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(cc1(OC))C3C(=C(C)Nc2ncnn23)C(=O)Nc4ccccc4
Standard InChI: InChI=1S/C22H23N5O4/c1-13-19(21(28)26-14-8-6-5-7-9-14)20(27-22(25-13)23-12-24-27)15-10-17(30-3)18(31-4)11-16(15)29-2/h5-12,20H,1-4H3,(H,26,28)(H,23,24,25)
Stored Murcko scaffold: n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4ccccc4

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.

26724935#34514
17510953#42200
17510954#44043
17505476#44808
7967674#46405
17401989#46459
4248490#47416
4261017#47557
864928#47661
7969107#48606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.01; 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 · 4251488