Structure of molecule 39614

Molecule card · MolClass #39614

24828411

24828411: 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
24828411Mitochondrial Fusion · compound_name
MolClass ID
39614
InChIKey
XRVWDYPKWSXNBV-UVTDQMKNSA-N
Canonical SMILES
NC(=O)C(=O)NN=C3C1CC2CC(C1)CC3(C2)
Standard InChI
InChI=1S/C12H17N3O2/c13-11(16)12(17)15-14-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2,(H2,13,16)(H,15,17)/b14-10-
Stored Murcko scaffold
[CH]1C2CC3CC1CC(C2)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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
235.283 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.065
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 · 24828411