Structure of molecule 40892

Molecule card · MolClass #40892

17513072

17513072: 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
17513072Mitochondrial Fusion · compound_name
MolClass ID
40892
InChIKey
YTRFUPJVVWKJTJ-FOWTUZBSSA-N
Canonical SMILES
CCC(C)N3C(=O)C(=Cc2ccc1c(CCN1(CCCCl))c2)C(=O)NC3=S
Standard InChI
InChI=1S/C20H24ClN3O2S/c1-3-13(2)24-19(26)16(18(25)22-20(24)27)12-14-5-6-17-15(11-14)7-10-23(17)9-4-8-21/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,22,25,27)/b16-12+
Stored Murcko scaffold
[N]1[CH]N[CH]C([CH]1)=Cc2ccc3NCCc3c2

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
5
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
84.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
405.943 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.624
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 · 17513072