Molecule card · MolClass #39294

4242346

4242346: 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: 4242346Mitochondrial Fusion · compound_name
MolClass ID: 39294
InChIKey: RCPLNJBDKHRUOC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)N3C=Nc2c(nnn2(Cc1ccc(C)cc1))C3(=O)
Standard InChI: InChI=1S/C17H19N5O3/c1-4-25-17(24)12(3)21-10-18-15-14(16(21)23)19-20-22(15)9-13-7-5-11(2)6-8-13/h5-8,10,12H,4,9H2,1-3H3
Stored Murcko scaffold: n1nn(c2ncncc12)Cc3ccccc3

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.

4246882#32633
4247778#39326
4249724#40432
844310#40446
4246986#41461
843302#41837
848509#45021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.103; 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 · 4242346