Structure of molecule 32930

Molecule card · MolClass #32930

24812402

24812402: 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
24812402Antifungal Pump Inhibitors · compound_name
MolClass ID
32930
InChIKey
AMCXEJRACJQITK-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccco1)N2CCN(CC2)c4c(nn(c3cccc(c3)Cl)[n+]4([O-]))[N+](=O)[O-]
Standard InChI
InChI=1S/C17H15ClN6O5/c18-12-3-1-4-13(11-12)22-19-15(24(27)28)16(23(22)26)20-6-8-21(9-7-20)17(25)14-5-2-10-29-14/h1-5,10-11H,6-9H2
Stored Murcko scaffold
n1cc([nH+]n1-c2ccccc2)N3CCN([CH]c4occc4)CC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
124.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
418.792 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.972
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 · 24812402