Molecule card · MolClass #48592

24812621

24812621: 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: 24812621Mitochondrial Fusion · compound_name
MolClass ID: 48592
InChIKey: MBTDZIFTBPGHFA-UHFFFAOYSA-N
Canonical SMILES: Cc1nnn(n1)C45(CC3CC(CC(CC(=O)Nc2cccc(F)c2)(C3)C4)C5)
Standard InChI: InChI=1S/C20H24FN5O/c1-13-23-25-26(24-13)20-9-14-5-15(10-20)8-19(7-14,12-20)11-18(27)22-17-4-2-3-16(21)6-17/h2-4,6,14-15H,5,7-12H2,1H3,(H,22,27)
Stored Murcko scaffold: n1nn(nc1)C23CC4CC(C2)CC(C[CH]Nc5ccccc5)(C4)C3

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.

17510144#46618
17510497#48511

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 72.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.471; 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 · 24812621