Molecule card · MolClass #31680
87349562
87349562: 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
- 87349562Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31680
- InChIKey
- OHJYAKAHXAEQFV-IGMJJTELSA-N
- Canonical SMILES
- CCN3C(=O)C4C1CN=C(N1C(Cc2ccccc2)(C(=O)OC)C4(C3(=O)))SC
- Standard InChI
- InChI=1S/C20H23N3O4S/c1-4-22-16(24)14-13-11-21-19(28-3)23(13)20(18(26)27-2,15(14)17(22)25)10-12-8-6-5-7-9-12/h5-9,13-15H,4,10-11H2,1-3H3/t13-,14+,15-,20-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]C2C([CH]1)C(N3C=NCC32)Cc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.482
- 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 · 87349562