Structure of molecule 33724

Molecule card · MolClass #33724

17514775

17514775: 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
17514775Antifungal Pump Inhibitors · compound_name
17514775Mitochondrial Fusion · compound_name
MolClass ID
33724
InChIKey
HVKDZMXSOQTRLX-UHFFFAOYSA-N
Canonical SMILES
CC1=NN=C(N(N)C1(=O))SCC(=O)Nc3nc2ccccc2s3
Standard InChI
InChI=1S/C13H12N6O2S2/c1-7-11(21)19(14)13(18-17-7)22-6-10(20)16-12-15-8-4-2-3-5-9(8)23-12/h2-5H,6,14H2,1H3,(H,15,16,20)
Stored Murcko scaffold
n1nc(ncc1)SC[CH]Nc2nc3ccccc3s2

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
8
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
166.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.757
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 · 17514775

  • Mitochondrial Fusion

    Dataset #19 · 17514775