Molecule card · MolClass #42121

24804038

24804038: 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: 24804038Mitochondrial Fusion · compound_name
MolClass ID: 42121
InChIKey: NJALAHVMLPGXEP-UHFFFAOYSA-N
Canonical SMILES: COc4cc(NC(=O)CSc3nnc2c(C)cc1c(C)ccc(C)c1n23)c(cc4(OC))C(=O)O
Standard InChI: InChI=1S/C24H24N4O5S/c1-12-6-7-13(2)21-15(12)8-14(3)22-26-27-24(28(21)22)34-11-20(29)25-17-10-19(33-5)18(32-4)9-16(17)23(30)31/h6-10H,11H2,1-5H3,(H,25,29)(H,30,31)
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]Nc4ccccc4

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.

1974111#15587
24817385#46270

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.85; 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 · 24804038