Structure of molecule 49500

Molecule card · MolClass #49500

24815357

24815357: 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
24815357Mitochondrial Fusion · compound_name
MolClass ID
49500
InChIKey
VAKQHXOOXFNKTN-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1Cl)NC(N(CC2CCC(CC2)C(=O)O)Cc3cccc(c3)Br)=S
Standard InChI
InChI=1S/C23H26BrClN2O2S/c1-15-5-10-20(12-21(15)25)26-23(30)27(14-17-3-2-4-19(24)11-17)13-16-6-8-18(9-7-16)22(28)29/h2-5,10-12,16,18H,6-9,13-14H2,1H3,(H,26,30)(H,28,29)
Stored Murcko scaffold
c1ccc(cc1)N[CH]N(Cc2ccccc2)CC3CCCCC3

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
84.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
509.888 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.474
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 · 24815357