Structure of molecule 33280

Molecule card · MolClass #33280

14720789

14720789: 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
14720789Antifungal Pump Inhibitors · compound_name
14720789Mitochondrial Fusion · compound_name
MolClass ID
33280
InChIKey
LOKBDCJOMPACRA-KRWDZBQOSA-N
Canonical SMILES
CN(C)C3N(N=C2c1ccccc1S(=O)(=O)N23)C(=O)c4ccc(cc4)Br
Standard InChI
InChI=1S/C17H15BrN4O3S/c1-20(2)17-21(16(23)11-7-9-12(18)10-8-11)19-15-13-5-3-4-6-14(13)26(24,25)22(15)17/h3-10,17H,1-2H3/t17-/m0/s1
Stored Murcko scaffold
N1=C2c3ccccc3SN2CN1[CH]c4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
81.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
435.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.319
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 · 14720789

  • Mitochondrial Fusion

    Dataset #19 · 14720789