Structure of molecule 38380

Molecule card · MolClass #38380

24786496

24786496: 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
24786496Mitochondrial Fusion · compound_name
MolClass ID
38380
InChIKey
PBXAVNFAFHJKPG-UHFFFAOYSA-N
Canonical SMILES
CC(C)c3cc(CNC(=O)CC2C(=O)NCCN2(CC1CCCCC1))on3
Standard InChI
InChI=1S/C20H32N4O3/c1-14(2)17-10-16(27-23-17)12-22-19(25)11-18-20(26)21-8-9-24(18)13-15-6-4-3-5-7-15/h10,14-15,18H,3-9,11-13H2,1-2H3,(H,21,26)(H,22,25)
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
376.494 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.072
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 · 24786496