Molecule card · MolClass #35158

17413441

17413441: 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: 17413441Antifungal Pump Inhibitors · compound_name
MolClass ID: 35158
InChIKey: NMPIQEMXHYLNAB-UHFFFAOYSA-N
Canonical SMILES: Cc5c(CCOC(=O)C23(CC1CC(CC(C)(C1)C2)C3))sc[n+]5(Cc4ccccc4)
Standard InChI: InChI=1S/C25H32NO2S/c1-18-22(29-17-26(18)15-19-6-4-3-5-7-19)8-9-28-23(27)25-13-20-10-21(14-25)12-24(2,11-20)16-25/h3-7,17,20-21H,8-16H2,1-2H3/q+1
Stored Murcko scaffold: O([CH]C12CC3CC(CC(C3)C1)C2)CCc4sc[n+](c4)Cc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.75; 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 · 17413441