Molecule card · MolClass #46741

17512400

17512400: 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: 17512400Mitochondrial Fusion · compound_name
MolClass ID: 46741
InChIKey: BEJYCGHGVCHSJA-UHFFFAOYSA-N
Canonical SMILES: CN3c4ccc(cc4(CC1(C(=O)NC(=O)NC1(=O))C3(c2ccccc2)))[N+](=O)[O-]
Standard InChI: InChI=1S/C19H16N4O5/c1-22-14-8-7-13(23(27)28)9-12(14)10-19(15(22)11-5-3-2-4-6-11)16(24)20-18(26)21-17(19)25/h2-9,15H,10H2,1H3,(H2,20,21,24,25,26)
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccccc3CC42[CH]N[CH]N[CH]4

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.

No other molecules currently have this stored scaffold.

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.141; 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 · 17512400