Molecule card · MolClass #38383

22401480

22401480: 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: 22401480Mitochondrial Fusion · compound_name
MolClass ID: 38383
InChIKey: DIAPPNMPYIHRAO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(C))N3c4ccc(cc4(C=C2C(=O)NC(=O)N=C23))[N+](=O)[O-]
Standard InChI: InChI=1S/C19H14N4O4/c1-10-3-4-13(7-11(10)2)22-16-6-5-14(23(26)27)8-12(16)9-15-17(22)20-19(25)21-18(15)24/h3-9H,1-2H3,(H,21,24,25)
Stored Murcko scaffold: N=1[CH]N[CH]C2=Cc3ccccc3N(c4ccccc4)C12

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.

2371-0019#24642
22402590#40037

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.638; 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 · 22401480