Molecule card · MolClass #43094

24824027

24824027: 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: 24824027Mitochondrial Fusion · compound_name
MolClass ID: 43094
InChIKey: YNDBZWQGRIFGFP-WSKRTUNMSA-N
Canonical SMILES: CC=C(C)C(=O)NCCN2C(Cc1ccc(cc1)OC)CN3C(C)CN=C23
Standard InChI: InChI=1S/C21H30N4O2/c1-5-15(2)20(26)22-10-11-24-18(14-25-16(3)13-23-21(24)25)12-17-6-8-19(27-4)9-7-17/h5-9,16,18H,10-14H2,1-4H3,(H,22,26)/b15-5+/t16-,18-/m0/s1
Stored Murcko scaffold: N1=C2NC(Cc3ccccc3)CN2CC1

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.

24824021#41846
24824114#43174

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.805; 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 · 24824027