Molecule card · MolClass #47292

848374

848374: 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: 848374Mitochondrial Fusion · compound_name
MolClass ID: 47292
InChIKey: IVICYBOWSBXURO-UHFFFAOYSA-N
Canonical SMILES: CCNc1nc(nc(n1)N(CC)n2cnnc2)NC(C)(C)C
Standard InChI: InChI=1S/C13H23N9/c1-6-14-10-17-11(20-13(3,4)5)19-12(18-10)22(7-2)21-8-15-16-9-21/h8-9H,6-7H2,1-5H3,(H2,14,17,18,19,20)
Stored Murcko scaffold: n1ncn(c1)Nc2ncncn2

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.

7973102#26032
856324#27972
26658952#33475
24803484#41107

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.256; 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 · 848374