Molecule card · MolClass #32150

24827952

24827952: 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: 24827952Antifungal Pump Inhibitors · compound_name
MolClass ID: 32150
InChIKey: PJGNSEJCLPAHHT-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)N(CCC#N)C(=O)CSC4=Nc2ccccc2C3CC=NN34
Standard InChI: InChI=1S/C23H23N5OS/c1-16-12-17(2)14-18(13-16)27(11-5-9-24)22(29)15-30-23-26-20-7-4-3-6-19(20)21-8-10-25-28(21)23/h3-4,6-7,10,12-14,21H,5,8,11,15H2,1-2H3
Stored Murcko scaffold: [N]([CH]CSC1=Nc2ccccc2C3N1N=CC3)c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.62; 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 · 24827952