Molecule card · MolClass #39664

866115

866115: 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: 866115Mitochondrial Fusion · compound_name
MolClass ID: 39664
InChIKey: VHRRSQKICPZTLT-UHFFFAOYSA-N
Canonical SMILES: Cc3nc4nc(O)c2C(c1ccc(F)cc1)C5=C(O)CC(C)(C)CC5(=Nc2n4(n3))
Standard InChI: InChI=1S/C21H20FN5O2/c1-10-23-20-25-19(29)17-15(11-4-6-12(22)7-5-11)16-13(24-18(17)27(20)26-10)8-21(2,3)9-14(16)28/h4-7,15,28H,8-9H2,1-3H3,(H,23,25,26,29)
Stored Murcko scaffold: n1cnn2c1ncc3c2N=C4C(=CCCC4)C3c5ccccc5

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.

865942#27546
866035#40342

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.729; 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 · 866115