Molecule card · MolClass #41487

17401499

17401499: 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: 17401499Mitochondrial Fusion · compound_name
MolClass ID: 41487
InChIKey: IQVYAJWAUYGRPF-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2
Standard InChI: InChI=1S/C13H14N6O4S/c14-9-4-6-10(7-5-9)24(22,23)19-18-13(21)12(20)17-16-11-3-1-2-8-15-11/h1-8,19H,14H2,(H,15,16)(H,17,20)(H,18,21)
Stored Murcko scaffold: n1ccccc1NN[CH][CH]NNSc2ccccc2

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.

17401797#41471
17401875#43302
17401599#43307
24822975#43997

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.345; 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 · 17401499