Molecule card · MolClass #29758

24837178

24837178: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24837178Antifungal Pump Inhibitors · compound_name
MolClass ID: 29758
InChIKey: FDOIUUMPAAUZSU-UHFFFAOYSA-N
Canonical SMILES: CCOC2(NC(C)=NS(=O)(=O)c1ccc(cc1)Cl)(C(C)=CC(=O)C=C2(C))
Standard InChI: InChI=1S/C18H21ClN2O4S/c1-5-25-18(12(2)10-16(22)11-13(18)3)20-14(4)21-26(23,24)17-8-6-15(19)7-9-17/h6-11H,5H2,1-4H3,(H,20,21)
Stored Murcko scaffold: N(Sc1ccccc1)=CNC2C=C[CH]C=C2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.89 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.177; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24837178