Molecule card · MolClass #29429

865023

865023: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 865023Antifungal Pump Inhibitors · compound_name
865023Mitochondrial Fusion · compound_name
MolClass ID: 29429
InChIKey: GHPAZCHOXOMZCF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC2C(=O)N(CC(=O)O)C(=O)S2
Standard InChI: InChI=1S/C12H12N2O5S/c1-19-8-4-2-7(3-5-8)13-10-11(17)14(6-9(15)16)12(18)20-10/h2-5,10,13H,6H2,1H3,(H,15,16)
Stored Murcko scaffold: [N]1[CH]SC([CH]1)Nc2ccccc2

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.

24780534#33029
14726383#41873
852412#44066
847610#44642
24807779#46179

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 121.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.602; 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 · 865023
Mitochondrial Fusion
Dataset #19 · 865023