Structure of molecule 10366

Molecule card · MolClass #10366

2346917

2346917: 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
2346917HSP90 PPI Inhibition · compound_name
3713935Antifungal Pump Inhibitors · compound_name
MolClass ID
10366
InChIKey
VOCCWGKPJJSHJG-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C2=C(N)SN(c1ccccc1)C2=S
Standard InChI
InChI=1S/C12H12N2O2S2/c1-2-16-12(15)9-10(13)18-14(11(9)17)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
Stored Murcko scaffold
S1C=C[CH]N1c2ccccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
112.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.369 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.978
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.

  • HSP90 PPI Inhibition

    Dataset #9 · 2346917

  • Antifungal Pump Inhibitors

    Dataset #18 · 3713935