Structure of molecule 34429

Molecule card · MolClass #34429

49642322

49642322: 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
49642322Antifungal Pump Inhibitors · compound_name
MolClass ID
34429
InChIKey
MHALOUDQCZKXIR-UHFFFAOYSA-N
Canonical SMILES
O=C(O)c3c1CCCc1sc3(NC(=O)c2ccccc2Cl)
Standard InChI
InChI=1S/C15H12ClNO3S/c16-10-6-2-1-4-8(10)13(18)17-14-12(15(19)20)9-5-3-7-11(9)21-14/h1-2,4,6H,3,5,7H2,(H,17,18)(H,19,20)
Stored Murcko scaffold
s1c(cc2c1CCC2)N[CH]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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
94.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.78 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.846
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 · 49642322