Molecule card · MolClass #40483

24792879

24792879: 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: 24792879Mitochondrial Fusion · compound_name
MolClass ID: 40483
InChIKey: SCSHDMCVKBOOAS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)NC2(C(=O)NC1=C2(C(=O)N(C)C(=O)N1(C)))C(F)(F)F
Standard InChI: InChI=1S/C11H11F3N4O5/c1-17-5-4(6(19)18(2)9(17)22)10(7(20)15-5,11(12,13)14)16-8(21)23-3/h1-3H3,(H,15,20)(H,16,21)
Stored Murcko scaffold: n1cnc2N[CH]Cc2c1

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.

4256391#34077
861522#41337
862303#42942

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.049; 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 · 24792879