Molecule card · MolClass #47999

856081

856081: 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: 856081Mitochondrial Fusion · compound_name
MolClass ID: 47999
InChIKey: YIPQJDIPICHMBD-UHFFFAOYSA-N
Canonical SMILES: Cn3c4ccc1c(no[n+]1([O-]))c4(cc3(c2ccccc2))
Standard InChI: InChI=1S/C15H11N3O2/c1-17-12-7-8-13-15(16-20-18(13)19)11(12)9-14(17)10-5-3-2-4-6-10/h2-9H,1H3
Stored Murcko scaffold: n1o[nH+]c2ccc3[nH]c(cc3c12)-c4ccccc4

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.

4256064#25750
4256064#52126

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.184; 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 · 856081