Molecule card · MolClass #30560

17409177

17409177: 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: 17409177Antifungal Pump Inhibitors · compound_name
MolClass ID: 30560
InChIKey: LGFCDHXDECRMAF-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1ccc(cc1)CNn2cnnc2S
Standard InChI: InChI=1S/C12H14N4OS/c1-2-7-17-11-5-3-10(4-6-11)8-14-16-9-13-15-12(16)18/h2-6,9,14H,1,7-8H2,(H,15,18)
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
24796988#29914
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.414; 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 · 17409177