Structure of molecule 37958

Molecule card · MolClass #37958

24812111

24812111: 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
24812111Mitochondrial Fusion · compound_name
MolClass ID
37958
InChIKey
NIJZZIHHYJYMQD-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)N3C=2N=C(N(C(=O)C=2SC3=S)c4ccccc4(OC))SCC5OCCO5
Standard InChI
InChI=1S/C23H21N3O5S3/c1-28-15-7-5-6-14(12-15)25-20-19(34-23(25)32)21(27)26(16-8-3-4-9-17(16)29-2)22(24-20)33-13-18-30-10-11-31-18/h3-9,12,18H,10-11,13H2,1-2H3
Stored Murcko scaffold
N1=C(SCC2OCCO2)N([CH]C=3S[CH]N(C13)c4ccccc4)c5ccccc5

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
155.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
515.629 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.24
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 · 24812111