Molecule card · MolClass #44966

24822368

24822368: 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: 24822368Mitochondrial Fusion · compound_name
MolClass ID: 44966
InChIKey: RMXLOZBISNPHAP-UHFFFAOYSA-N
Canonical SMILES: C#CCOc1cc(ccc1(OC))C3c4cc5OCOc5(cc4(N=C2COC(O)=C23))
Standard InChI: InChI=1S/C22H17NO6/c1-3-6-26-17-7-12(4-5-16(17)25-2)20-13-8-18-19(29-11-28-18)9-14(13)23-15-10-27-22(24)21(15)20/h1,4-5,7-9,20,24H,6,10-11H2,2H3
Stored Murcko scaffold: N=1c2cc3OCOc3cc2C(c4ccccc4)C5=COCC15

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.

17412059#43023
24824457#47135

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.606; 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 · 24822368