Molecule card · MolClass #30938

24828565

24828565: 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: 24828565Antifungal Pump Inhibitors · compound_name
MolClass ID: 30938
InChIKey: RUWVOGUYRTZNEA-RVDMUPIBSA-O
Canonical SMILES: C[n+]2ccccc2(C1CCCCC1(=NNC(N)=S))
Standard InChI: InChI=1S/C13H18N4S/c1-17-9-5-4-8-12(17)10-6-2-3-7-11(10)15-16-13(14)18/h4-5,8-10H,2-3,6-7H2,1H3,(H2-,14,16,18)/p+1/b15-11+
Stored Murcko scaffold: c1ccc([nH+]c1)C2[CH]CCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.505; 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 · 24828565