Molecule card · MolClass #32393

17516820

17516820: 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: 17516820Antifungal Pump Inhibitors · compound_name
MolClass ID: 32393
InChIKey: WOJYSKMQJAIHRX-XDJHFCHBSA-N
Canonical SMILES: C[n+]3ccccc3(C2CCCCC2(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]))
Standard InChI: InChI=1S/C18H20N5O4/c1-21-11-5-4-8-17(21)14-6-2-3-7-15(14)19-20-16-10-9-13(22(24)25)12-18(16)23(26)27/h4-5,8-12,14,20H,2-3,6-7H2,1H3/q+1/b19-15+
Stored Murcko scaffold: N(Nc1ccccc1)=C2CCCCC2c3cccc[nH+]3

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: 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: 114.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.153; 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 · 17516820