Structure of molecule 38718

Molecule card · MolClass #38718

24800316

24800316: 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
24800316Mitochondrial Fusion · compound_name
MolClass ID
38718
InChIKey
DBTQAIAEIOBNML-UHFFFAOYSA-N
Canonical SMILES
CCc3cc(CNC(=O)CC2C(=O)NCCN2(CC1CCCCC1))on3
Standard InChI
InChI=1S/C19H30N4O3/c1-2-15-10-16(26-22-15)12-21-18(24)11-17-19(25)20-8-9-23(17)13-14-6-4-3-5-7-14/h10,14,17H,2-9,11-13H2,1H3,(H,20,25)(H,21,24)
Stored Murcko scaffold
n1oc(cc1)CN[CH]CC2[CH]NCCN2CC3CCCCC3

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
87.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.779
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 · 24800316