Molecule card · MolClass #42293

4258361

4258361: 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: 4258361Mitochondrial Fusion · compound_name
MolClass ID: 42293
InChIKey: ZIVXPMIRBSHHAM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)nn(Cc1ccccc1)c2(N)
Standard InChI: InChI=1S/C14H17N3O2/c1-3-19-14(18)12-10(2)16-17(13(12)15)9-11-7-5-4-6-8-11/h4-8H,3,9,15H2,1-2H3
Stored Murcko scaffold: n1cccn1Cc2ccccc2

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.

2063348#16514
1676366#17238
2062781#17996
24829551#30719
14725120#31536
24830542#37924
22408015#42421
24831228#43149
846673#43766
4250234#44411
17387374#45858
24839220#46273
843371#46285
17388412#46508
858840#46565
22409049#46596
17515331#47848
24831686#48208
RF 05472#80607
Cc1cccc(Cn2nc(cc2C(O)=O)C(C)(C)C)c1#154985

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.869; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4258361