Molecule card · MolClass #38121

17412632

17412632: 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: 17412632Mitochondrial Fusion · compound_name
MolClass ID: 38121
InChIKey: QXFHLLATYJOLGL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)Nc4c(ccc3=NC2(CCCCC2)N=c34)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H20N4O2/c1-13-5-7-14(8-6-13)20-18-16(23(24)25)10-9-15-17(18)22-19(21-15)11-3-2-4-12-19/h5-10,20H,2-4,11-12H2,1H3
Stored Murcko scaffold: N1=c2cccc(Nc3ccccc3)c2=NC14CCCCC4

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.

17403549#26241
24780445#38717
[O-][N+](=O)c1ccc2=NC3(CCCCC3)N=c2c1Nc1ccccc1OC#151226

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.631; 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 · 17412632