Molecule card · MolClass #41607

24812815

24812815: 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: 24812815Mitochondrial Fusion · compound_name
MolClass ID: 41607
InChIKey: VBVOZMKGPOOFGO-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c2cc(nc(n2)n3ccc(n3)[N+](=O)[O-])C(F)(F)F
Standard InChI: InChI=1S/C15H10F3N5O3/c1-26-10-4-2-3-9(7-10)11-8-12(15(16,17)18)20-14(19-11)22-6-5-13(21-22)23(24)25/h2-8H,1H3
Stored Murcko scaffold: n1ccc(nc1-n2nccc2)-c3ccccc3

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.

24823255#41508
24818096#41534
24782979#43926
24785456#46368
24785410#47350

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.773; 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 · 24812815