Molecule card · MolClass #28353

4248972

4248972: 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: 4248972Antifungal Pump Inhibitors · compound_name
MolClass ID: 28353
InChIKey: BROXJVIXYOWOJZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(C)c1)n3nc2CSCc2c3(NC(=O)C(C)(C)C)
Standard InChI: InChI=1S/C18H23N3OS/c1-11-6-7-15(12(2)8-11)21-16(19-17(22)18(3,4)5)13-9-23-10-14(13)20-21/h6-8H,9-10H2,1-5H3,(H,19,22)
Stored Murcko scaffold: n1c2c(cn1-c3ccccc3)CSC2

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.

1175664#15692
49677794#29617
49649222#33732
7971441#47984
CCC(CC)C(=O)Nc1n(nc2CS(=O)(=O)Cc21)c1ccc(Cl)cc1#151714

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.386; 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 · 4248972