Molecule card · MolClass #50681

17504964

17504964: 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: 17504964Mitochondrial Fusion · compound_name
MolClass ID: 50681
InChIKey: DYYRJOCIJUXOQL-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)Nc2nc(N)c(c(n2)N3CC(C)CC(C)C3)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H24N6O2/c1-11-5-4-6-14(8-11)20-18-21-16(19)15(24(25)26)17(22-18)23-9-12(2)7-13(3)10-23/h4-6,8,12-13H,7,9-10H2,1-3H3,(H3,19,20,21,22)
Stored Murcko scaffold: n1ccc(nc1Nc2ccccc2)N3CCCCC3

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.

17513961#50412
17513049#50420
17513262#50421

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.282; 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 · 17504964