Molecule card · MolClass #34079

49819648

49819648: 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: 49819648Antifungal Pump Inhibitors · compound_name
MolClass ID: 34079
InChIKey: VUCWXKAETSTPPV-UHFFFAOYSA-N
Canonical SMILES: CC3CCCCC3(NC(=O)C(C)OC(=O)CCCNC1=NS(=O)(=O)c2ccccc12)
Standard InChI: InChI=1S/C21H29N3O5S/c1-14-8-3-5-10-17(14)23-21(26)15(2)29-19(25)12-7-13-22-20-16-9-4-6-11-18(16)30(27,28)24-20/h4,6,9,11,14-15,17H,3,5,7-8,10,12-13H2,1-2H3,(H,22,24)(H,23,26)
Stored Murcko scaffold: n1sc2ccccc2c1NCCC[CH]OC[CH]NC3CCCCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.13; 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 · 49819648