Molecule card · MolClass #32954

24819816

24819816: 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: 24819816Antifungal Pump Inhibitors · compound_name
MolClass ID: 32954
InChIKey: JAJIYTJUCYDMFY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c2cnc3cc(C)nn3(c2(N))
Standard InChI: InChI=1S/C14H14N4O2S/c1-9-3-5-11(6-4-9)21(19,20)12-8-16-13-7-10(2)17-18(13)14(12)15/h3-8H,15H2,1-2H3
Stored Murcko scaffold: n1cc(Sc2ccccc2)cn3nccc13

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.

CC1n2nc(cc2N=CC=1S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C#154579

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 98.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.9; 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 · 24819816