Structure of molecule 31658

Molecule card · MolClass #31658

17387077

17387077: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17387077Antifungal Pump Inhibitors · compound_name
MolClass ID
31658
InChIKey
PXOPQAZZHOFEKR-UHFFFAOYSA-N
Canonical SMILES
CC(=O)OC1COC(C(OC(C)=O)C1(OC(C)=O))N3CCc2cc(c(cc23)[N+](=O)[O-])Br
Standard InChI
InChI=1S/C19H21BrN2O9/c1-9(23)29-16-8-28-19(18(31-11(3)25)17(16)30-10(2)24)21-5-4-12-6-13(20)15(22(26)27)7-14(12)21/h6-7,16-19H,4-5,8H2,1-3H3
Stored Murcko scaffold
O1CCCCC1N2c3ccccc3CC2

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
8
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
134.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
501.282 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.865
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 · 17387077