Structure of molecule 45136

Molecule card · MolClass #45136

24811242

24811242: 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
24811242Mitochondrial Fusion · compound_name
MolClass ID
45136
InChIKey
RUNULELDCXVNMW-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)SC(C(=C2Nc3ccccc3(N2))[N+](=O)[O-])=C(Cl)Cl
Standard InChI
InChI=1S/C17H13Cl2N3O2S/c1-10-6-8-11(9-7-10)25-15(16(18)19)14(22(23)24)17-20-12-4-2-3-5-13(12)21-17/h2-9,20-21H,1H3
Stored Murcko scaffold
S([CH]C=C1Nc2ccccc2N1)c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
92.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.277 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.446
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 · 24811242