Molecule card · MolClass #28204

24822702

24822702: 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: 24822702Antifungal Pump Inhibitors · compound_name
MolClass ID: 28204
InChIKey: NMIFSADJWWHLDV-NYYWCZLTSA-O
Canonical SMILES: NC(=O)NC(=O)C[n+]1cccc(C=NO)c1
Standard InChI: InChI=1S/C9H10N4O3/c10-9(15)12-8(14)6-13-3-1-2-7(5-13)4-11-16/h1-5H,6H2,(H3-,10,12,14,15,16)/p+1/b11-4+
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.209 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.913; 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 · 24822702