Molecule card · MolClass #38202

14741397

14741397: 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: 14741397Mitochondrial Fusion · compound_name
MolClass ID: 38202
InChIKey: YOJBVSPRALORGJ-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)Nc2nc3NC(=O)CC(c1ccccc1)n3(n2)
Standard InChI: InChI=1S/C15H17N5O2/c1-2-6-12(21)16-14-18-15-17-13(22)9-11(20(15)19-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H2,16,17,18,19,21,22)
Stored Murcko scaffold: n1cnn2c1N[CH]CC2c3ccccc3

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.

865466#32106
4260169#40592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.542; 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 · 14741397