Molecule card · MolClass #45125

843893

843893: 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: 843893Mitochondrial Fusion · compound_name
MolClass ID: 45125
InChIKey: AZQOIZUBXQBDLC-UHFFFAOYSA-N
Canonical SMILES: CCCC=3OC(N)=C(C#N)C2(C(=O)Nc1ccc(C)cc12)C=3(C(=O)OCC)
Standard InChI: InChI=1S/C20H21N3O4/c1-4-6-15-16(18(24)26-5-2)20(13(10-21)17(22)27-15)12-9-11(3)7-8-14(12)23-19(20)25/h7-9H,4-6,22H2,1-3H3,(H,23,25)
Stored Murcko scaffold: O1C=CC2(C=C1)[CH]Nc3ccccc32

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.

4264524#40016
7973510#41828
866056#44333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.522; 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 · 843893