Structure of molecule 35433

Molecule card · MolClass #35433

4245173

4245173: 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
4245173Antifungal Pump Inhibitors · compound_name
4245173Mitochondrial Fusion · compound_name
MolClass ID
35433
InChIKey
ZZUGKSTUCOIEGU-QGOAFFKASA-N
Canonical SMILES
CCSc3nc(O)c2c(N=C(C)C(=C(O)OC(C)C)C2(c1ccncc1))n3
Standard InChI
InChI=1S/C19H22N4O3S/c1-5-27-19-22-16-15(17(24)23-19)14(12-6-8-20-9-7-12)13(11(4)21-16)18(25)26-10(2)3/h6-10,14,25H,5H2,1-4H3,(H,22,23,24)/b18-13+
Stored Murcko scaffold
n1ccc(cc1)C2[CH]C=Nc3ncncc32

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
126.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.47 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.134
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 · 4245173

  • Mitochondrial Fusion

    Dataset #19 · 4245173