Molecule card · MolClass #28037

24812600

24812600: 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: 24812600Antifungal Pump Inhibitors · compound_name
MolClass ID: 28037
InChIKey: NTWXZQUNPKISHY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc[n+](c1)C4C(c2ccc(cc2)[N+](=O)[O-])C(C#N)=C(NC4(O)(C3CC3))[S-]
Standard InChI: InChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2C=CNC(C3CC3)C2[n+]4ccccc4

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.

17385712#26347
17401988#35721

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.363; 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 · 24812600