Structure of molecule 33164

Molecule card · MolClass #33164

24779663

24779663: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24779663Antifungal Pump Inhibitors · compound_name
MolClass ID
33164
InChIKey
JBPPSAPPFSLGJU-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)Cc3cnc(NC(=O)C2=NCCN2)s3
Standard InChI
InChI=1S/C15H16N4OS/c1-10-3-2-4-11(7-10)8-12-9-18-15(21-12)19-14(20)13-16-5-6-17-13/h2-4,7,9H,5-6,8H2,1H3,(H,16,17)(H,18,19,20)
Stored Murcko scaffold
n1cc(sc1N[CH]C2=NCCN2)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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
94.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.107
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 · 24779663