Structure of molecule 26107

Molecule card · MolClass #26107

22413835

22413835: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22413835Antifungal Pump Inhibitors · compound_name
22413835Mitochondrial Fusion · compound_name
MolClass ID
26107
InChIKey
GPMNKCXXUCDEQE-UHFFFAOYSA-N
Canonical SMILES
CSC=1N=C2C=CC(=CN2(C(=O)C=1(C#N)))Br
Standard InChI
InChI=1S/C10H6BrN3OS/c1-16-9-7(4-12)10(15)14-5-6(11)2-3-8(14)13-9/h2-3,5H,1H3
Stored Murcko scaffold
N=1C=C[CH]N2C=CC=CC12

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
81.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.144 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.045
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22413835

  • Mitochondrial Fusion

    Dataset #19 · 22413835