Molecule card · MolClass #32499

47200570

47200570: 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: 47200570Antifungal Pump Inhibitors · compound_name
MolClass ID: 32499
InChIKey: XXCJLBNUVJMBQA-UHFFFAOYSA-N
Canonical SMILES: CNc1ccc(cc1n2cnc(c2)c3ccc(cc3)[N+](=O)[O-])OC
Standard InChI: InChI=1S/C17H16N4O3/c1-18-15-8-7-14(24-2)9-17(15)20-10-16(19-11-20)12-3-5-13(6-4-12)21(22)23/h3-11,18H,1-2H3
Stored Murcko scaffold: n1cn(cc1-c2ccccc2)-c3ccccc3

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.

24841166#30471
17503800#32652
49670798#33666
4244615#43339

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.549; 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 · 47200570