Molecule card · MolClass #31049

24779987

24779987: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24779987Antifungal Pump Inhibitors · compound_name
MolClass ID: 31049
InChIKey: GBCLNYJKUNANCX-UHFFFAOYSA-N
Canonical SMILES: O=C(Cn2cn[n+](CC(=O)c1ccc(cc1)[N+](=O)[O-])c2)c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H14N5O6/c24-17(13-1-5-15(6-2-13)22(26)27)9-20-11-19-21(12-20)10-18(25)14-3-7-16(8-4-14)23(28)29/h1-8,11-12H,9-10H2/q+1
Stored Murcko scaffold: n1cn(c[n+]1C[CH]c2ccccc2)C[CH]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.

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.054; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24779987