Molecule card · MolClass #34543

26666791

26666791: 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: 26666791Antifungal Pump Inhibitors · compound_name
MolClass ID: 34543
InChIKey: WQZYYJRVBIQUGH-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)C2=NCCN2)c5ccc(C(=O)Nc3ccc(cc3)C4=NCCN4)c(c5)[N+](=O)[O-]
Standard InChI: InChI=1S/C26H23N7O4/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24/h1-10,15H,11-14H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35)
Stored Murcko scaffold: N1=C(NCC1)c2ccc(cc2)N[CH]c3ccc(cc3)[CH]Nc4ccc(cc4)C5=NCCN5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.186; 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 · 26666791