Molecule card · MolClass #50561

17508775

17508775: 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: 17508775Mitochondrial Fusion · compound_name
MolClass ID: 50561
InChIKey: SOHVRRUFJUZUDM-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)CCc2ccc(cc2)Oc3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C21H23N3O6/c1-15-8-10-22(11-9-15)21(25)7-4-16-2-5-19(6-3-16)30-20-13-17(23(26)27)12-18(14-20)24(28)29/h2-3,5-6,12-15H,4,7-11H2,1H3
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)CC[CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.187; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17508775