Structure of molecule 45104

Molecule card · MolClass #45104

24823125

24823125: 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
24823125Mitochondrial Fusion · compound_name
MolClass ID
45104
InChIKey
HXEIHZIYVZBTHT-UHFFFAOYSA-N
Canonical SMILES
CC2CCc3c(C(N)=O)c(NC(=O)CCCn1cnc(n1)[N+](=O)[O-])sc3(C2)
Standard InChI
InChI=1S/C16H20N6O4S/c1-9-4-5-10-11(7-9)27-15(13(10)14(17)24)19-12(23)3-2-6-21-8-18-16(20-21)22(25)26/h8-9H,2-7H2,1H3,(H2,17,24)(H,19,23)
Stored Murcko scaffold
n1cnn(c1)CCC[CH]Nc2sc3c(c2)CCCC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
174.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.145
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 · 24823125