Molecule card · MolClass #46601

865047

865047: 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: 865047Mitochondrial Fusion · compound_name
MolClass ID: 46601
InChIKey: MTGQGBKKBSMQCF-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N4C(=O)NC(=O)C3(Cc2cc(C)ccc2N(C)C3)C4(=O)
Standard InChI: InChI=1S/C21H21N3O4/c1-13-8-9-15-14(10-13)11-21(12-23(15)2)18(25)22-20(27)24(19(21)26)16-6-4-5-7-17(16)28-3/h4-10H,11-12H2,1-3H3,(H,22,25,27)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C3([CH]2)CNc4ccccc4C3

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.

864956#45013
865158#46600
866051#46683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 78.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.496; 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 · 865047