Molecule card · MolClass #46368

24785456

24785456: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24785456Mitochondrial Fusion · compound_name
MolClass ID: 46368
InChIKey: ZGEQRHXYVQEMQN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1nn(cc1[N+](=O)[O-])c2nc(cc(n2)C(F)(F)F)c3ccc(OC)c(c3)OC
Standard InChI: InChI=1S/C18H14F3N5O6/c1-30-12-5-4-9(6-13(12)31-2)10-7-14(18(19,20)21)23-17(22-10)25-8-11(26(28)29)15(24-25)16(27)32-3/h4-8H,1-3H3
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
24812815#41607
24782979#43926
24785410#47350

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.274; 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 · 24785456