Molecule card · MolClass #45738

22416729

22416729: 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: 22416729Mitochondrial Fusion · compound_name
MolClass ID: 45738
InChIKey: RYWAOOATKNOZOU-OVCLIPMQSA-N
Canonical SMILES: COc2cc(OC)c(C=Nn1c(C)nnc1(C))c(c2)OC
Standard InChI: InChI=1S/C14H18N4O3/c1-9-16-17-10(2)18(9)15-8-12-13(20-4)6-11(19-3)7-14(12)21-5/h6-8H,1-5H3/b15-8+
Stored Murcko scaffold: n1ncn(N=Cc2ccccc2)c1

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.

1914829#15224
1941042#15624
1940970#15918
1927869#16457
2061092#16686
ZINC00565097#23741
858987#26451
3716098#26889
857395#28478
24789442#28876
14736424#29480
24826705#31741
7976678#33626
859486#48320
JFD 01208#57165
Oc1c(Br)cc(Br)cc1C=Nn1cnnc1#150808

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: 70.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.194; 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 · 22416729