Molecule card · MolClass #43741

24831807

24831807: 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: 24831807Mitochondrial Fusion · compound_name
MolClass ID: 43741
InChIKey: PEQRYRSLNBKYPE-UHFFFAOYSA-N
Canonical SMILES: COCC(C)N5C(=O)Cc1c5(nc(N)c2c(N)nc(c(C#N)c12)N3CCN(CC3)c4ccccc4(F))
Standard InChI: InChI=1S/C25H27FN8O2/c1-14(13-36-2)34-19(35)11-15-20-16(12-27)24(30-22(28)21(20)23(29)31-25(15)34)33-9-7-32(8-10-33)18-6-4-3-5-17(18)26/h3-6,14H,7-11,13H2,1-2H3,(H2,28,30)(H2,29,31)
Stored Murcko scaffold: n1cc2cnc(cc2c3c1[N][CH]C3)N4CCN(c5ccccc5)CC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.379; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24831807