Molecule card · MolClass #49311

24814221

24814221: 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: 24814221Mitochondrial Fusion · compound_name
MolClass ID: 49311
InChIKey: YYMGFBJBNRLEOT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n4cc(c2ccccc2)c3c(ncnc34)N5CCOCC5
Standard InChI: InChI=1S/C23H22N4O/c1-17-7-9-19(10-8-17)27-15-20(18-5-3-2-4-6-18)21-22(24-16-25-23(21)27)26-11-13-28-14-12-26/h2-10,15-16H,11-14H2,1H3
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.

24816169#49250
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: 370.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.432; 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 · 24814221