Molecule card · MolClass #36247

4248366

4248366: 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: 4248366Mitochondrial Fusion · compound_name
MolClass ID: 36247
InChIKey: RNWZRRILQLWPJO-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)Cc1c(nnn1c2nonc2(N))C(=O)OC(C)C
Standard InChI: InChI=1S/C13H21N7O3/c1-5-19(6-2)7-9-10(13(21)22-8(3)4)15-18-20(9)12-11(14)16-23-17-12/h8H,5-7H2,1-4H3,(H2,14,16)
Stored Murcko scaffold: n1nn(cc1)-c2nonc2

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.

3577-0039#24523
8006-7191#24945
4240875#35783
4245524#35862
24823480#35870
4245670#36026
844935#36094

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.78; 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 · 4248366