Structure of molecule 49699

Molecule card · MolClass #49699

24786452

24786452: 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
24786452Mitochondrial Fusion · compound_name
MolClass ID
49699
InChIKey
ZVXBSEOFIUZBQG-UHFFFAOYSA-N
Canonical SMILES
Cc1ccccc1c2ncc(cn2)CN4CCC(CO)(CCCc3ccccc3)CC4
Standard InChI
InChI=1S/C27H33N3O/c1-22-8-5-6-12-25(22)26-28-18-24(19-29-26)20-30-16-14-27(21-31,15-17-30)13-7-11-23-9-3-2-4-10-23/h2-6,8-10,12,18-19,31H,7,11,13-17,20-21H2,1H3
Stored Murcko scaffold
n1cc(cnc1-c2ccccc2)CN3CCC(CC3)CCCc4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
49.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
415.571 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.953
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 · 24786452