Molecule card · MolClass #46683

866051

866051: 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: 866051Mitochondrial Fusion · compound_name
MolClass ID: 46683
InChIKey: MUHMMJUVRRXXHY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)CC3(CN2(C))(C(=O)NC(=O)N(C3(=O))c4cc(C)ccc4(C))
Standard InChI: InChI=1S/C22H23N3O3/c1-13-6-8-17-16(9-13)11-22(12-24(17)4)19(26)23-21(28)25(20(22)27)18-10-14(2)5-7-15(18)3/h5-10H,11-12H2,1-4H3,(H,23,26,28)
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
865047#46601

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.244; 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 · 866051