Molecule card · MolClass #32493

7973533

7973533: 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: 7973533Antifungal Pump Inhibitors · compound_name
MolClass ID: 32493
InChIKey: RYSFVGSJQVKXTN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cnc1c(cc(cc1Cl)Cl)c2(NCCOCCO)
Standard InChI: InChI=1S/C16H18Cl2N2O4/c1-2-24-16(22)12-9-20-15-11(7-10(17)8-13(15)18)14(12)19-3-5-23-6-4-21/h7-9,21H,2-6H2,1H3,(H,19,20)
Stored Murcko scaffold: n1cccc2ccccc12

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.904; 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 · 7973533