Molecule card · MolClass #40323

845828

845828: 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: 845828Mitochondrial Fusion · compound_name
MolClass ID: 40323
InChIKey: DTNZJRSIQGJGHG-UHFFFAOYSA-N
Canonical SMILES: CCC4(NC(c1ccco1)C3C(=O)N(c2ccc(C)cc2)C(=O)C34)(C(=O)OC)
Standard InChI: InChI=1S/C21H22N2O5/c1-4-21(20(26)27-3)16-15(17(22-21)14-6-5-11-28-14)18(24)23(19(16)25)13-9-7-12(2)8-10-13/h5-11,15-17,22H,4H2,1-3H3
Stored Murcko scaffold: o1cccc1C2NCC3[CH]N([CH]C32)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.

24809851#38372
14721388#39035
843087#39379
24807668#39397
853134#39408
844403#39667
847851#39678

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.103; 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 · 845828