Structure of molecule 51093

Molecule card · MolClass #51093

17410594

17410594: 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
17410594Mitochondrial Fusion · compound_name
MolClass ID
51093
InChIKey
YMEAWVKFPAATNV-UHFFFAOYSA-N
Canonical SMILES
Cc3cccc(OCC(=O)Nc2nc1ccc(cc1s2)[N+](=O)[O-])c3(C)
Standard InChI
InChI=1S/C17H15N3O4S/c1-10-4-3-5-14(11(10)2)24-9-16(21)19-17-18-13-7-6-12(20(22)23)8-15(13)25-17/h3-8H,9H2,1-2H3,(H,18,19,21)
Stored Murcko scaffold
n1c(sc2ccccc12)N[CH]COc3ccccc3

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.

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
122.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.139
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 · 17410594