Structure of molecule 51193

Molecule card · MolClass #51193

17401925

17401925: 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
17401925Mitochondrial Fusion · compound_name
MolClass ID
51193
InChIKey
JVJXCUAWYNIAOL-UHFFFAOYSA-N
Canonical SMILES
CC(=O)OCCCNc2cc(c1nonc1c2[N+](=O)[O-])Sc4nc3ccccc3s4
Standard InChI
InChI=1S/C18H15N5O5S2/c1-10(24)27-8-4-7-19-12-9-14(15-16(22-28-21-15)17(12)23(25)26)30-18-20-11-5-2-3-6-13(11)29-18/h2-3,5-6,9,19H,4,7-8H2,1H3
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
5.194
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 · 17401925