Molecule card · MolClass #32161
57256698
57256698: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 57256698Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32161
- InChIKey
- VHWJEHGAZCRHMV-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nc(Cc1nnc(o1)SC(C)C(=O)N2c3ccccc3(NC(=O)C2(C)(C)))cs4
- Standard InChI
- InChI=1S/C20H21N5O3S2/c1-11(30-19-24-23-16(28-19)9-13-10-29-12(2)21-13)17(26)25-15-8-6-5-7-14(15)22-18(27)20(25,3)4/h5-8,10-11H,9H2,1-4H3,(H,22,27)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]N2c3ccccc3N[CH]C2)Cc4ncsc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.471
- 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 · 57256698