Molecule card · MolClass #38006

22413467

22413467: 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: 22413467Mitochondrial Fusion · compound_name
MolClass ID: 38006
InChIKey: RMPGZGWQIXKLNC-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)C24(CC3CC(C2)CC(C3)(C4)n5cnc(n5)[N+](=O)[O-])
Standard InChI: InChI=1S/C21H25N5O5/c1-30-16-4-15(5-17(6-16)31-2)23-18(27)20-7-13-3-14(8-20)10-21(9-13,11-20)25-12-22-19(24-25)26(28)29/h4-6,12-14H,3,7-11H2,1-2H3,(H,23,27)
Stored Murcko scaffold: n1cnn(c1)C23CC4CC(CC([CH]Nc5ccccc5)(C4)C2)C3

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.

17408536#37745
17387706#38253
4250658#39017
17387930#40138
17387221#40210
17387353#40962
17386187#40979
17387863#40983
24781387#40991
22414418#45098

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.713; 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 · 22413467