Molecule card · MolClass #34580

24834124

24834124: 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: 24834124Antifungal Pump Inhibitors · compound_name
MolClass ID: 34580
InChIKey: VTOCMODRXLGAQR-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)COC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N2CCOCC2)C3CCS(=O)(=O)C3
Standard InChI: InChI=1S/C19H24Cl2N2O8S2/c1-2-23(13-3-8-32(26,27)12-13)18(24)11-31-19(25)14-9-17(16(21)10-15(14)20)33(28,29)22-4-6-30-7-5-22/h9-10,13H,2-8,11-12H2,1H3
Stored Murcko scaffold: [N]([CH]CO[CH]c1cccc(SN2CCOCC2)c1)C3CSCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.562; 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 · 24834124