Structure of molecule 27969

Molecule card · MolClass #27969

24839644

24839644: 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
24839644Antifungal Pump Inhibitors · compound_name
24839644Mitochondrial Fusion · compound_name
MolClass ID
27969
InChIKey
CGBJJLHAVPJANM-UHFFFAOYSA-N
Canonical SMILES
CCc1ccccc1N(C(C)=O)c2nc(CN=C=S)cs2
Standard InChI
InChI=1S/C15H15N3OS2/c1-3-12-6-4-5-7-14(12)18(11(2)19)15-17-13(9-21-15)8-16-10-20/h4-7,9H,3,8H2,1-2H3
Stored Murcko scaffold
n1ccsc1[N]c2ccccc2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
105.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.432 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.364
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 · 24839644

  • Mitochondrial Fusion

    Dataset #19 · 24839644