Structure of molecule 33178

Molecule card · MolClass #33178

14741006

14741006: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14741006Antifungal Pump Inhibitors · compound_name
14741006Mitochondrial Fusion · compound_name
MolClass ID
33178
InChIKey
SULGCZFRLYWVSU-UHFFFAOYSA-N
Canonical SMILES
CCCn2c3nc4ccccc4(nc3(nc2(c1cccs1)))
Standard InChI
InChI=1S/C16H14N4S/c1-2-9-20-15(13-8-5-10-21-13)19-14-16(20)18-12-7-4-3-6-11(12)17-14/h3-8,10H,2,9H2,1H3
Stored Murcko scaffold
n1c2nc([nH]c2nc3ccccc13)-c4sccc4

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
3
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
71.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
294.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.813
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 · 14741006

  • Mitochondrial Fusion

    Dataset #19 · 14741006