Molecule card · MolClass #35261

14740531

14740531: 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: 14740531Antifungal Pump Inhibitors · compound_name
MolClass ID: 35261
InChIKey: IZEHQQMPYUUWNU-UHFFFAOYSA-N
Canonical SMILES: CCn1c(nnc1SCC(=O)c2ccc(C)cc2)c3ccncc3
Standard InChI: InChI=1S/C18H18N4OS/c1-3-22-17(15-8-10-19-11-9-15)20-21-18(22)24-12-16(23)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
Stored Murcko scaffold: n1ccc(cc1)-c2nnc(SC[CH]c3ccccc3)[nH]2

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.

Cn1c(SCC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)nnc1c1ccncc1#152934

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.762; 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 · 14740531