Structure of molecule 51609

Molecule card · MolClass #51609

14734078

14734078: 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
14734078Mitochondrial Fusion · compound_name
MolClass ID
51609
InChIKey
POQKMAYSCQZLGQ-UHFFFAOYSA-N
Canonical SMILES
CCC(=O)OCCNc2cc(c1nonc1c2[N+](=O)[O-])Sc4nc3ccccc3s4
Standard InChI
InChI=1S/C18H15N5O5S2/c1-2-14(24)27-8-7-19-11-9-13(15-16(22-28-21-15)17(11)23(25)26)30-18-20-10-5-3-4-6-12(10)29-18/h3-6,9,19H,2,7-8H2,1H3
Stored Murcko scaffold
n1onc2c1cccc2Sc3nc4ccccc4s3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
186.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.475 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.089
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 · 14734078