Structure of molecule 28119

Molecule card · MolClass #28119

49715871

49715871: 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
49715871Antifungal Pump Inhibitors · compound_name
MolClass ID
28119
InChIKey
VTNQZMLBVILNKI-UHFFFAOYSA-O
Canonical SMILES
COc1cc(cc(c1(O))c3[n+](nc(Nc2cc(C)ccc2(OC))s3)c4ccccc4)[N+](=O)[O-]
Standard InChI
InChI=1S/C23H20N4O5S/c1-14-9-10-19(31-2)18(11-14)24-23-25-26(15-7-5-4-6-8-15)22(33-23)17-12-16(27(29)30)13-20(32-3)21(17)28/h4-13H,1-3H3,(H,24,25)/p+1
Stored Murcko scaffold
n1c(sc(-c2ccccc2)[n+]1-c3ccccc3)Nc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
138.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
465.504 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.216
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 · 49715871