Structure of molecule 35106

Molecule card · MolClass #35106

17504126

17504126: 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
17504126Antifungal Pump Inhibitors · compound_name
MolClass ID
35106
InChIKey
BEXDEKNUIONNCY-UHFFFAOYSA-N
Canonical SMILES
Cc1c(cccc1Cl)NC(N=Nc4c(O)n(CN2CCOCC2)c3ccccc34)=S
Standard InChI
InChI=1S/C21H22ClN5O2S/c1-14-16(22)6-4-7-17(14)23-21(30)25-24-19-15-5-2-3-8-18(15)27(20(19)28)13-26-9-11-29-12-10-26/h2-8,28H,9-13H2,1H3,(H,23,30)
Stored Murcko scaffold
N(=Nc1cn(c2ccccc12)CN3CCOCC3)[CH]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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
106.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.951 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.149
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 · 17504126