Structure of molecule 30798

Molecule card · MolClass #30798

22416384

22416384: 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
22416384Antifungal Pump Inhibitors · compound_name
MolClass ID
30798
InChIKey
YNJUGKHCEOIJOA-UHFFFAOYSA-N
Canonical SMILES
Cc1c(C)sc(c1(C#N))N3C(=O)C4C2C=CC(C2)C4(C3(=O))
Standard InChI
InChI=1S/C16H14N2O2S/c1-7-8(2)21-16(11(7)6-17)18-14(19)12-9-3-4-10(5-9)13(12)15(18)20/h3-4,9-10,12-13H,5H2,1-2H3
Stored Murcko scaffold
s1cccc1N2[CH]C3C4C=CC(C4)C3[CH]2

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
89.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.361 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.807
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 · 22416384