Molecule card · MolClass #42834

3717906

3717906: 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: 3717906Mitochondrial Fusion · compound_name
MolClass ID: 42834
InChIKey: RGBHSFBRFKIRLW-UHFFFAOYSA-N
Canonical SMILES: CC4CCCCC34(NC(=O)N(CN2N=Nc1ccccc1C2(=O))C3(=O))
Standard InChI: InChI=1S/C17H19N5O3/c1-11-6-4-5-9-17(11)15(24)21(16(25)18-17)10-22-14(23)12-7-2-3-8-13(12)19-20-22/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,25)
Stored Murcko scaffold: N1=NN([CH]c2ccccc12)CN3[CH]NC4([CH]3)CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.914; 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 · 3717906