Molecule card · MolClass #47021

865824

865824: 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: 865824Mitochondrial Fusion · compound_name
MolClass ID: 47021
InChIKey: WRZLTOHGWGQBQS-UHFFFAOYSA-N
Canonical SMILES: COc2cc3nc4c1ccccc1n(CC#N)c4(nc3(cc2(OC)))
Standard InChI: InChI=1S/C18H14N4O2/c1-23-15-9-12-13(10-16(15)24-2)21-18-17(20-12)11-5-3-4-6-14(11)22(18)8-7-19/h3-6,9-10H,8H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2nc3c1[nH]c4ccccc34

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.

3155707#10216
2131318#10435
873559#10648
808421#10676
746478#10727
1260710#15729
3119163#16068
3024965#16335
3033273#16476
26666826#27379
49670421#31296
14729693#47126
COc1cc2nc3n(C(C)C)c4ccccc4c3nc2cc1OC#151152

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.647; 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 · 865824