Molecule card · MolClass #47126

14729693

14729693: 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: 14729693Mitochondrial Fusion · compound_name
MolClass ID: 47126
InChIKey: FRIRXDLKCUSBQP-UHFFFAOYSA-N
Canonical SMILES: CCOc2cc3nc4c1ccccc1n(C)c4(nc3(cc2(OCC)))
Standard InChI: InChI=1S/C19H19N3O2/c1-4-23-16-10-13-14(11-17(16)24-5-2)21-19-18(20-13)12-8-6-7-9-15(12)22(19)3/h6-11H,4-5H2,1-3H3
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
865824#47021
COc1cc2nc3n(C(C)C)c4ccccc4c3nc2cc1OC#151152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 49.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4; 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 · 14729693