Molecule card · MolClass #30715
3713899
3713899: 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
- 3713899Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30715
- InChIKey
- YLUPIPRZPSXTDR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CC(=O)C(=C2(N))c3nc(C)cs3
- Standard InChI
- InChI=1S/C15H15N3O2S/c1-9-8-21-15(17-9)13-12(19)7-18(14(13)16)10-3-5-11(20-2)6-4-10/h3-6,8H,7,16H2,1-2H3
- Stored Murcko scaffold
- n1ccsc1C2=CN(c3ccccc3)C[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.103
- 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 · 3713899