Molecule card · MolClass #33899

22410303

22410303: 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: 22410303Antifungal Pump Inhibitors · compound_name
MolClass ID: 33899
InChIKey: QYOWLMKMNGKKPY-UHFFFAOYSA-N
Canonical SMILES: Cc3c(c1ccccc1)c2c(nc(nc2s3)c4cccnc4)Cl
Standard InChI: InChI=1S/C18H12ClN3S/c1-11-14(12-6-3-2-4-7-12)15-16(19)21-17(22-18(15)23-11)13-8-5-9-20-10-13/h2-10H,1H3
Stored Murcko scaffold: n1cccc(c1)-c2ncc3c(n2)scc3-c4ccccc4

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.

22404307#50178
22402762#50215

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.828 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.79; 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 · 22410303