Molecule card · MolClass #31184

17433967

17433967: 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: 17433967Antifungal Pump Inhibitors · compound_name
MolClass ID: 31184
InChIKey: RORQBSIANNPTQQ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C2NC(=NC=3c4ccccc4(CCC2=3))S
Standard InChI: InChI=1S/C19H18N2OS/c1-22-14-7-4-6-13(11-14)17-16-10-9-12-5-2-3-8-15(12)18(16)21-19(23)20-17/h2-8,11,17H,9-10H2,1H3,(H2,20,21,23)
Stored Murcko scaffold: N1=CNC(c2ccccc2)C3=C1c4ccccc4CC3

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.

24784078#49752
24783747#49756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.625; 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 · 17433967