Structure of molecule 35150

Molecule card · MolClass #35150

17416113

17416113: 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
17416113Antifungal Pump Inhibitors · compound_name
MolClass ID
35150
InChIKey
QJWHFNQZBOSUCM-UHFFFAOYSA-N
Canonical SMILES
COC(=O)CN3C(CC(=O)Nc1ccc(cc1)Cl)C(=O)N(c2ccc(cc2)Cl)C3=S
Standard InChI
InChI=1S/C20H17Cl2N3O4S/c1-29-18(27)11-24-16(10-17(26)23-14-6-2-12(21)3-7-14)19(28)25(20(24)30)15-8-4-13(22)5-9-15/h2-9,16H,10-11H2,1H3,(H,23,26)
Stored Murcko scaffold
[N]1[CH]N([CH]C1C[CH]Nc2ccccc2)c3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
111.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.532
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 · 17416113