Molecule card · MolClass #49250

24816169

24816169: 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: 24816169Mitochondrial Fusion · compound_name
MolClass ID: 49250
InChIKey: HFDQYYVFVKIRDR-UHFFFAOYSA-N
Canonical SMILES: CC1CN(CC(C)O1)c5ncnc3c5(c(cn3(c2ccc(F)cc2))c4ccccc4)
Standard InChI: InChI=1S/C24H23FN4O/c1-16-12-28(13-17(2)30-16)23-22-21(18-6-4-3-5-7-18)14-29(24(22)27-15-26-23)20-10-8-19(25)9-11-20/h3-11,14-17H,12-13H2,1-2H3
Stored Murcko scaffold: n1cnc(c2c1n(cc2-c3ccccc3)-c4ccccc4)N5CCOCC5

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.

24814221#49311
24811891#49336
24789323#49657

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.076; 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 · 24816169