Structure of molecule 44878

Molecule card · MolClass #44878

16953171

16953171: 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
16953171Mitochondrial Fusion · compound_name
MolClass ID
44878
InChIKey
FDCIPLOSSULZMG-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(c(C)n1c2ccccc2)C(=O)C(=C(Nc3ccccc3)[S-])[n+]4ccccc4
Standard InChI
InChI=1S/C26H23N3OS/c1-19-18-23(20(2)29(19)22-14-8-4-9-15-22)25(30)24(28-16-10-5-11-17-28)26(31)27-21-12-6-3-7-13-21/h3-18H,1-2H3,(H-,27,30,31)
Stored Murcko scaffold
c1ccc(cc1)NC=C([CH]c2ccn(c2)-c3ccccc3)[n+]4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
37.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
425.547 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.76
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 · 16953171