Molecule card · MolClass #31599

17509967

17509967: 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: 17509967Antifungal Pump Inhibitors · compound_name
MolClass ID: 31599
InChIKey: NTWPNLXXOSNSFA-MDWZMJQESA-O
Canonical SMILES: CCN(CC)C(=O)C[n+]1cccc(C=NO)c1
Standard InChI: InChI=1S/C12H17N3O2/c1-3-15(4-2)12(16)10-14-7-5-6-11(9-14)8-13-17/h5-9H,3-4,10H2,1-2H3/p+1/b13-8+
Stored Murcko scaffold: c1cc[nH+]cc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.329; 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 · 17509967