Molecule card · MolClass #27611

851205

851205: 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: 851205Antifungal Pump Inhibitors · compound_name
MolClass ID: 27611
InChIKey: JXCBAZUXWWKMNG-XFXZXTDPSA-N
Canonical SMILES: CCCCS(=O)(=O)C=CC2C1C=CC(C1)C2S(=O)(=O)CCCC
Standard InChI: InChI=1S/C17H28O4S2/c1-3-5-10-22(18,19)12-9-16-14-7-8-15(13-14)17(16)23(20,21)11-6-4-2/h7-9,12,14-17H,3-6,10-11,13H2,1-2H3/b12-9-
Stored Murcko scaffold: C1=CC2CCC1C2

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.

3048-64-4#4039
2550-75-6#5382
NOCAS_M343#5604
115-28-6#8875
2550-75-6#8895
3048-64-4#8897
1269670#18088
3715694#26271
857069#29303
26729436#29834
14727961#46246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 85.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.525; 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 · 851205