Molecule card · MolClass #29914

24796988

24796988: 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: 24796988Antifungal Pump Inhibitors · compound_name
MolClass ID: 29914
InChIKey: IPDPIERKAHPAGL-UHFFFAOYSA-N
Canonical SMILES: c1cc(cc(c1CNn2cnnc2S)Cl)Cl
Standard InChI: InChI=1S/C9H8Cl2N4S/c10-7-2-1-6(8(11)3-7)4-13-15-5-12-14-9(15)16/h1-3,5,13H,4H2,(H,14,16)
Stored Murcko scaffold: n1ncn(c1)NCc2ccccc2

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.

49643416#26084
49643213#27195
47201406#28173
17409177#30560
14722907#39111
860350#41922
860146#44328

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: 81.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.159 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.128; 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 · 24796988