Molecule card · MolClass #33847

47195893

47195893: 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: 47195893Antifungal Pump Inhibitors · compound_name
MolClass ID: 33847
InChIKey: VRWXAWXVRQECLB-UHFFFAOYSA-N
Canonical SMILES: CCc2cccc3C(Cc1ccccc1Sc23)N4CCNCC4
Standard InChI: InChI=1S/C20H24N2S/c1-2-15-7-5-8-17-18(22-12-10-21-11-13-22)14-16-6-3-4-9-19(16)23-20(15)17/h3-9,18,21H,2,10-14H2,1H3
Stored Murcko scaffold: S1c2ccccc2CC(c3ccccc13)N4CCNCC4

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.

LOPAC 00521#735
LOPAC 00294#1208
14728336#39496
22413029#48302
CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(Cl)cc12.OC(=O)C=CC(O)=O#153734
CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.CS(O)(=O)=O#153828
CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.OC(=O)C=CC(O)=O#155365

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.011; 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 · 47195893