Structure of molecule 47391

Molecule card · MolClass #47391

7977376

7977376: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
7977376Mitochondrial Fusion · compound_name
MolClass ID
47391
InChIKey
DPWXRWIOAYVETQ-YBFXNURJSA-N
Canonical SMILES
CC2(C)(CC(=O)C(C=NC1CC(C)(C)NC(C)(C)C1)=C(O)C2)
Standard InChI
InChI=1S/C18H30N2O2/c1-16(2)9-14(21)13(15(22)10-16)11-19-12-7-17(3,4)20-18(5,6)8-12/h11-12,20-21H,7-10H2,1-6H3/b19-11+
Stored Murcko scaffold
N(=CC=1[CH]CCCC1)C2CCNCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
61.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
306.444 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.094
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 · 7977376