Structure of molecule 37034

Molecule card · MolClass #37034

24790015

24790015: 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
24790015Mitochondrial Fusion · compound_name
MolClass ID
37034
InChIKey
RTYDKGGTXYASFR-UHFFFAOYSA-N
Canonical SMILES
CC(=O)OCC=2CSC3C(NC(=O)CCn1nc(C)c(c1(C))Cl)C(=O)N3(C=2(C(=O)O))
Standard InChI
InChI=1S/C18H21ClN4O6S/c1-8-13(19)9(2)22(21-8)5-4-12(25)20-14-16(26)23-15(18(27)28)11(6-29-10(3)24)7-30-17(14)23/h14,17H,4-7H2,1-3H3,(H,20,25)(H,27,28)
Stored Murcko scaffold
n1cccn1CC[CH]NC2[CH]N3C=CCSC32

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
156.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
456.902 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.417
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 · 24790015