Molecule card · MolClass #29582
49680993
49680993: 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
- 49680993Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29582
- InChIKey
- PQPVKPUSPFHSSH-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1nc(O)cc(O)c1sc2SCC(=O)Nc3nncs3
- Standard InChI
- InChI=1S/C12H7N5O3S3/c13-2-5-9-10(6(18)1-7(19)15-9)23-11(5)21-3-8(20)16-12-17-14-4-22-12/h1,4H,3H2,(H2,15,18,19)(H,16,17,20)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2sc3cccnc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 213.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.69
- 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 · 49680993