Structure of molecule 34974

Molecule card · MolClass #34974

17513844

17513844: 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
17513844Antifungal Pump Inhibitors · compound_name
MolClass ID
34974
InChIKey
WAWUOCPDMVTPCY-UHFFFAOYSA-N
Canonical SMILES
O=C(C[n+]3cc(c1ccc(c(c1)Cl)Cl)n2CCCc23)OCc4ccccc4
Standard InChI
InChI=1S/C21H19Cl2N2O2/c22-17-9-8-16(11-18(17)23)19-12-24(20-7-4-10-25(19)20)13-21(26)27-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2/q+1
Stored Murcko scaffold
O([CH]C[n+]1cc(-c2ccccc2)n3c1CCC3)Cc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
35.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.294 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.702
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 · 17513844