Molecule card · MolClass #39898

3716147

3716147: 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: 3716147Mitochondrial Fusion · compound_name
MolClass ID: 39898
InChIKey: MLKCQTXBHVVYMV-UHFFFAOYSA-N
Canonical SMILES: Cc1nn(CCC#N)c2nc(nc(O)c12)C(F)(F)F
Standard InChI: InChI=1S/C10H8F3N5O/c1-5-6-7(18(17-5)4-2-3-14)15-9(10(11,12)13)16-8(6)19/h2,4H2,1H3,(H,15,16,19)
Stored Murcko scaffold: n1cnc2[nH]ncc2c1

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.

LOPAC 00566#68
133762-78-4#2949
315-30-0#6392
17406762#27183
26664369#28276
24816098#31621
24815896#38281
24823121#47297

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.199 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.556; 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 · 3716147