Molecule card · MolClass #41845

17504929

17504929: 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: 17504929Mitochondrial Fusion · compound_name
MolClass ID: 41845
InChIKey: GBMMZRYWCJJUSC-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c4cnc(NCc2cc3OCOc3(cc2[N+](=O)[O-]))n4(C)
Standard InChI: InChI=1S/C19H18N4O5/c1-22-16(12-3-5-14(26-2)6-4-12)10-21-19(22)20-9-13-7-17-18(28-11-27-17)8-15(13)23(24)25/h3-8,10H,9,11H2,1-2H3,(H,20,21)
Stored Murcko scaffold: n1cc([nH]c1NCc2ccc3OCOc3c2)-c4ccccc4

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.

17505055#40790
17505323#40933

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.363; 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 · 17504929