Molecule card · MolClass #29471

22412547

22412547: 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: 22412547Antifungal Pump Inhibitors · compound_name
MolClass ID: 29471
InChIKey: RBFNALJWLLKRGU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSC2=Nc1c(c(C)c(C)s1)C(=O)N2(N)
Standard InChI: InChI=1S/C12H15N3O3S2/c1-4-18-8(16)5-19-12-14-10-9(11(17)15(12)13)6(2)7(3)20-10/h4-5,13H2,1-3H3
Stored Murcko scaffold: n1cnc2sccc2c1

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.

650309#11051
2063136#14967
24828330#26232
14742541#28692
852087#28820
22402370#30380
26670112#31525
7972975#32765
7969576#32806
24832843#34577
24828597#37170
852579#37543
4252110#38521
7976128#38832
24785834#39102
24837975#39794
24785698#39846
22413894#40531
4242701#41080
14726079#42168

View all molecules with this 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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.327; 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 · 22412547