Molecule card · MolClass #34914

22403599

22403599: 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: 22403599Antifungal Pump Inhibitors · compound_name
MolClass ID: 34914
InChIKey: IMWUFOUPFGCHQE-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)Nc2ccccc2)C(Cl)Cl
Standard InChI: InChI=1S/C14H12Cl2N2O/c15-13(16)14(19)18-12-8-6-11(7-9-12)17-10-4-2-1-3-5-10/h1-9,13,17H,(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.164 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.139; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 22403599