Molecule card · MolClass #33805
7971366
7971366: 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
- 7971366Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33805
- InChIKey
- DWBSOQHGEHYJBZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC=1N=C(N(C)C(=O)C=1S2)SCC(=O)Nc3nnc(C)s3
- Standard InChI
- InChI=1S/C13H15N5O2S3/c1-6-4-8-10(22-6)11(20)18(3)13(14-8)21-5-9(19)15-12-17-16-7(2)23-12/h6H,4-5H2,1-3H3,(H,15,17,19)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2ncc3SCCc3n2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 166.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.006
- 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 · 7971366