Molecule card · MolClass #49235

24815566

24815566: 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: 24815566Mitochondrial Fusion · compound_name
MolClass ID: 49235
InChIKey: BNOIOQXAEDMXOI-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c3c(c1)nc(N(CCN(C)C)C(=O)c2c(F)cccc2(F))s3
Standard InChI: InChI=1S/C20H21F2N3OS/c1-12-10-13(2)18-16(11-12)23-20(27-18)25(9-8-24(3)4)19(26)17-14(21)6-5-7-15(17)22/h5-7,10-11H,8-9H2,1-4H3
Stored Murcko scaffold: [N]([CH]c1ccccc1)c2nc3ccccc3s2

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.

24816047#49229
24815578#49234

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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 · 24815566