Molecule card · MolClass #29362
56321986
56321986: 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
- 56321986Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29362
- InChIKey
- MTCGVGXNZUMDOL-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c3ccsc3(NC(=O)COC(=O)Cc1nnc(O)c2ccccc12)
- Standard InChI
- InChI=1S/C17H14N4O5S/c18-15(24)11-5-6-27-17(11)19-13(22)8-26-14(23)7-12-9-3-1-2-4-10(9)16(25)21-20-12/h1-6H,7-8H2,(H2,18,24)(H,19,22)(H,21,25)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)C[CH]OC[CH]Nc3sccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.766
- 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 · 56321986