Molecule card · MolClass #28511

24831891

24831891: 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: 24831891Antifungal Pump Inhibitors · compound_name
MolClass ID: 28511
InChIKey: NQYCAMIHARLPHT-UHFFFAOYSA-O
Canonical SMILES: CC(C)N(C(=O)C[n+]1ccsc1(N))c2ccccc2
Standard InChI: InChI=1S/C14H17N3OS/c1-11(2)17(12-6-4-3-5-7-12)13(18)10-16-8-9-19-14(16)15/h3-9,11,15H,10H2,1-2H3/p+1
Stored Murcko scaffold: [N]([CH]C[n+]1cscc1)c2ccccc2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.152; 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 · 24831891