Structure of molecule 42615

Molecule card · MolClass #42615

17386387

17386387: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17386387Mitochondrial Fusion · compound_name
MolClass ID
42615
InChIKey
LUVSSBPIBSWFHX-CLFYSBASSA-N
Canonical SMILES
COC(=O)C=C2C(=O)N=C(NNC(=O)c1ccccc1)S2
Standard InChI
InChI=1S/C13H11N3O4S/c1-20-10(17)7-9-12(19)14-13(21-9)16-15-11(18)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,18)(H,14,16,19)/b9-7-
Stored Murcko scaffold
n1ccsc1NN[CH]c2ccccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
122.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.311 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.875
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 · 17386387