Molecule card · MolClass #40355

17504790

17504790: 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: 17504790Mitochondrial Fusion · compound_name
MolClass ID: 40355
InChIKey: HFXTYQITEZRVMW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1ccc2NC(C(=O)O)C3CC(C(C3(c2(c1)))Cl)Sc4ccccc4[N+](=O)[O-]
Standard InChI: InChI=1S/C21H19ClN2O5S/c1-10(25)11-6-7-14-12(8-11)18-13(20(23-14)21(26)27)9-17(19(18)22)30-16-5-3-2-4-15(16)24(28)29/h2-8,13,17-20,23H,9H2,1H3,(H,26,27)
Stored Murcko scaffold: S(c1ccccc1)C2CC3c4ccccc4NCC3C2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.906 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.02; 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 · 17504790