Molecule card · MolClass #36310

24812917

24812917: 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: 24812917Mitochondrial Fusion · compound_name
MolClass ID: 36310
InChIKey: QMNXNYFXNKZXMU-UHFFFAOYSA-N
Canonical SMILES: CCOC(CNC(=O)Cn2nc(C)c1ccccc12)OCC
Standard InChI: InChI=1S/C16H23N3O3/c1-4-21-16(22-5-2)10-17-15(20)11-19-14-9-7-6-8-13(14)12(3)18-19/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,20)
Stored Murcko scaffold: n1cc2ccccc2[nH]1

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.

LOPAC 00709#120
LOPAC 00453#769
5401-94-5#7713
2942-42-9#7737
7597-18-4#8542
9-C7#9167
1893#9732
1985026#16755
ZINC06658369#23665
4244768#25873
24817533#26649
4250317#26809
24813654#27240
24824416#35892
4242969#36836
24824408#37129
24819789#40252
24817533#40277

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.946; 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 · 24812917