Molecule card · MolClass #31583

26728962

26728962: 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: 26728962Antifungal Pump Inhibitors · compound_name
MolClass ID: 31583
InChIKey: PVNMONRFCZGVLG-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(c(cc1Cl)Cl)SCC=2CC(=O)NN=2
Standard InChI: InChI=1S/C11H10Cl2N2OS/c1-6-2-10(9(13)4-8(6)12)17-5-7-3-11(16)15-14-7/h2,4H,3,5H2,1H3,(H,15,16)
Stored Murcko scaffold: N=1N[CH]CC1CSc2ccccc2

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.

Clc1ccc(SCC2CC(=O)NN=2)cc1#154267

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.182 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.456; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26728962