Structure of molecule 30520

Molecule card · MolClass #30520

24785634

24785634: 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
24785634Antifungal Pump Inhibitors · compound_name
24785634Mitochondrial Fusion · compound_name
MolClass ID
30520
InChIKey
QLZDNQGMVXBSOY-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)CC2=NNC(N(N)C2(=O))=S
Standard InChI
InChI=1S/C11H12N4O2S/c1-17-8-4-2-7(3-5-8)6-9-10(16)15(12)11(18)14-13-9/h2-5H,6,12H2,1H3,(H,14,18)
Stored Murcko scaffold
[N]1[CH]NN=C([CH]1)Cc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
112.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
264.305 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.94
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 · 24785634

  • Mitochondrial Fusion

    Dataset #19 · 24785634