Molecule card · MolClass #38792

858297

858297: 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: 858297Mitochondrial Fusion · compound_name
MolClass ID: 38792
InChIKey: CXHTUNQESQIGRA-UHFFFAOYSA-N
Canonical SMILES: CN2C(=O)C=1C(Nc3ccccc3(OC=1N(C)C2(=O)))c4ccc(O)cc4
Standard InChI: InChI=1S/C19H17N3O4/c1-21-17(24)15-16(11-7-9-12(23)10-8-11)20-13-5-3-4-6-14(13)26-18(15)22(2)19(21)25/h3-10,16,20,23H,1-2H3
Stored Murcko scaffold: n1cnc2Oc3ccccc3NC(c4ccccc4)c2c1

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.

858275#40025
14742248#40158

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.84; 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 · 858297