Molecule card · MolClass #31079

24803812

24803812: 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: 24803812Antifungal Pump Inhibitors · compound_name
MolClass ID: 31079
InChIKey: PGLOJNOMLZJZLP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2C(c1cccc(c1)[N+](=O)[O-])C3C(=O)NN=C3(CC2(C)(O))
Standard InChI: InChI=1S/C17H19N3O6/c1-3-26-16(22)14-12(9-5-4-6-10(7-9)20(24)25)13-11(8-17(14,2)23)18-19-15(13)21/h4-7,12-14,23H,3,8H2,1-2H3,(H,19,21)
Stored Murcko scaffold: N=1N[CH]C2C1CCCC2c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.394; 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 · 24803812