Structure of molecule 48259

Molecule card · MolClass #48259

24783612

24783612: 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
24783612Mitochondrial Fusion · compound_name
MolClass ID
48259
InChIKey
QJUVVHMMJITMSD-UHFFFAOYSA-N
Canonical SMILES
O=C(CC2C(=O)NCCN2(Cc1c(F)cccc1Cl))NCc3ccccc3
Standard InChI
InChI=1S/C20H21ClFN3O2/c21-16-7-4-8-17(22)15(16)13-25-10-9-23-20(27)18(25)11-19(26)24-12-14-5-2-1-3-6-14/h1-8,18H,9-13H2,(H,23,27)(H,24,26)
Stored Murcko scaffold
c1ccc(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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
61.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.852 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.661
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 · 24783612