Molecule card · MolClass #39669

14730760

14730760: 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: 14730760Mitochondrial Fusion · compound_name
MolClass ID: 39669
InChIKey: YHCQESVGZYDCOO-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N2N=C(C(=O)N(C)C2(=O))c4ccnn4(c3ccc(F)cc3)
Standard InChI: InChI=1S/C20H16FN5O3/c1-24-19(27)18(17-10-11-22-25(17)14-8-6-13(21)7-9-14)23-26(20(24)28)15-4-3-5-16(12-15)29-2/h3-12H,1-2H3
Stored Murcko scaffold: [N]1[CH]C(=NN([CH]1)c2ccccc2)c3ccnn3-c4ccccc4

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.

24779348#29775
14730762#39659
14730717#40348
24820169#43202

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.232; 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 · 14730760