Molecule card · MolClass #34238

49819576

49819576: 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: 49819576Antifungal Pump Inhibitors · compound_name
MolClass ID: 34238
InChIKey: LSHQBGXLTYZVLA-UHFFFAOYSA-N
Canonical SMILES: CCOc3ccc(CCNC(=O)COC(=O)c1cc(ccc1N2CCOCC2)[N+](=O)[O-])cc3(OCC)
Standard InChI: InChI=1S/C25H31N3O8/c1-3-34-22-8-5-18(15-23(22)35-4-2)9-10-26-24(29)17-36-25(30)20-16-19(28(31)32)6-7-21(20)27-11-13-33-14-12-27/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,26,29)
Stored Murcko scaffold: O([CH]c1ccccc1N2CCOCC2)C[CH]NCCc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.227; 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 · 49819576