Molecule card · MolClass #47725

24823549

24823549: 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: 24823549Mitochondrial Fusion · compound_name
MolClass ID: 47725
InChIKey: URWSGDPPIZGQRJ-UHFFFAOYSA-N
Canonical SMILES: Oc4nc(nc5OC(c1cc(c(cc1N2CCOCC2)N3CCOCC3)[N+](=O)[O-])c45)S
Standard InChI: InChI=1S/C19H21N5O6S/c25-17-15-16(30-18(15)21-19(31)20-17)11-9-14(24(26)27)13(23-3-7-29-8-4-23)10-12(11)22-1-5-28-6-2-22/h9-10,16H,1-8H2,(H2,20,21,25,31)
Stored Murcko scaffold: n1cnc2OC(c2c1)c3ccc(cc3N4CCOCC4)N5CCOCC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.174; 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 · 24823549