Molecule card · MolClass #46405

7967674

7967674: 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: 7967674Mitochondrial Fusion · compound_name
MolClass ID: 46405
InChIKey: PAUJQTPLWJLVLS-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(=O)C3=C(C)Nc1ncnn1C3(c2ccc(O)c(c2)OC))
Standard InChI: InChI=1S/C21H21N5O4/c1-12-18(20(28)25-14-6-4-5-7-16(14)29-2)19(26-21(24-12)22-11-23-26)13-8-9-15(27)17(10-13)30-3/h4-11,19,27H,1-3H3,(H,25,28)(H,22,23,24)
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
17401989#46459
4248490#47416
4261017#47557
864928#47661
4251488#47705
7969107#48606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.689; 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 · 7967674