Molecule card · MolClass #43667

24800955

24800955: 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: 24800955Mitochondrial Fusion · compound_name
MolClass ID: 43667
InChIKey: RZOLBFBPRVITPM-UHFFFAOYSA-N
Canonical SMILES: O=C(O)CCC(=O)N3c5ccccc5(N=C1CC(CC(O)=C1C3(c2ccc(o2)[N+](=O)[O-]))c4ccc(F)cc4)
Standard InChI: InChI=1S/C27H22FN3O7/c28-17-7-5-15(6-8-17)16-13-19-26(21(32)14-16)27(22-9-11-24(38-22)31(36)37)30(23(33)10-12-25(34)35)20-4-2-1-3-18(20)29-19/h1-9,11,16,27,32H,10,12-14H2,(H,34,35)
Stored Murcko scaffold: N=1c2ccccc2[N]C(c3occc3)C4=CCC(c5ccccc5)CC14

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.125; 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 · 24800955