Molecule card · MolClass #28298

17510010

17510010: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17510010Antifungal Pump Inhibitors · compound_name
MolClass ID: 28298
InChIKey: TUTKATCJEVNJKG-IOAGGNQZSA-N
Canonical SMILES: CCSC3=NSC2=NC(=O)C(=Cc1cccs1)C(=N)N23
Standard InChI: InChI=1S/C12H10N4OS3/c1-2-18-12-15-20-11-14-10(17)8(9(13)16(11)12)6-7-4-3-5-19-7/h3-6,13H,2H2,1H3/b8-6-,13-9?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3sccc3)[CH]N2C1

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.

17510011#38198
17510032#38280

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.048; 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 · 17510010