Structure of molecule 36914

Molecule card · MolClass #36914

7967684

7967684: 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
7967684Mitochondrial Fusion · compound_name
MolClass ID
36914
InChIKey
ZFNZRIFVOJIMIS-UHFFFAOYSA-N
Canonical SMILES
COCCn3c(C)cc(C(=O)CSc2nnc1ccccn12)c3(C)
Standard InChI
InChI=1S/C17H20N4O2S/c1-12-10-14(13(2)20(12)8-9-23-3)15(22)11-24-17-19-18-16-6-4-5-7-21(16)17/h4-7,10H,8-9,11H2,1-3H3
Stored Murcko scaffold
n1nc2ccccn2c1SC[CH]c3cc[nH]c3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
86.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.433 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.924
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 · 7967684