Structure of molecule 38571

Molecule card · MolClass #38571

14746744

14746744: 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
14746744Mitochondrial Fusion · compound_name
MolClass ID
38571
InChIKey
ZHSPJPKZEUSQCW-UHFFFAOYSA-N
Canonical SMILES
CCCCn2c(N)c(c1C(=NN(CC)C(=O)c12)[N+](=O)[O-])c4nc3ccccc3s4
Standard InChI
InChI=1S/C19H20N6O3S/c1-3-5-10-23-15-13(17(25(27)28)22-24(4-2)19(15)26)14(16(23)20)18-21-11-8-6-7-9-12(11)29-18/h6-9H,3-5,10,20H2,1-2H3
Stored Murcko scaffold
n1ncc2c(c1)[nH]cc2-c3nc4ccccc4s3

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
147.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
412.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.273
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 · 14746744