Structure of molecule 39982

Molecule card · MolClass #39982

24799366

24799366: 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
24799366Mitochondrial Fusion · compound_name
MolClass ID
39982
InChIKey
NZEGYSKVZQYUIE-UHFFFAOYSA-N
Canonical SMILES
CCn2nc(C)c(CNC(=O)CC1C(=O)NCCN1(CC(C)(C)C))c2(C)
Standard InChI
InChI=1S/C19H33N5O2/c1-7-24-14(3)15(13(2)22-24)11-21-17(25)10-16-18(26)20-8-9-23(16)12-19(4,5)6/h16H,7-12H2,1-6H3,(H,20,26)(H,21,25)
Stored Murcko scaffold
n1cc(c[nH]1)CN[CH]CC2[CH]NCCN2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
79.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.498 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.011
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 · 24799366