Structure of molecule 33555

Molecule card · MolClass #33555

843522

843522: 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
843522Antifungal Pump Inhibitors · compound_name
843522Mitochondrial Fusion · compound_name
MolClass ID
33555
InChIKey
YMRGFUPHZQHMLB-ZRDIBKRKSA-N
Canonical SMILES
CCN=C1N(CC)C(=O)C(CC(=O)NC(N)=O)S1
Standard InChI
InChI=1S/C10H16N4O3S/c1-3-12-10-14(4-2)8(16)6(18-10)5-7(15)13-9(11)17/h6H,3-5H2,1-2H3,(H3,11,13,15,17)/b12-10+
Stored Murcko scaffold
[N]1[CH]SC[CH]1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
130.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
272.326 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.739
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 · 843522

  • Mitochondrial Fusion

    Dataset #19 · 843522