Molecule card · MolClass #30399
49675278
49675278: 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
- 49675278Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30399
- InChIKey
- WJZCHPNEGRSHAN-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CSC2=NC(=CC(=O)N12)CN3CCN(CC3)CC(=O)N(C)C
- Standard InChI
- InChI=1S/C16H23N5O2S/c1-12-11-24-16-17-13(8-14(22)21(12)16)9-19-4-6-20(7-5-19)10-15(23)18(2)3/h8,11H,4-7,9-10H2,1-3H3
- Stored Murcko scaffold
- N1=C2SC=CN2[CH]C=C1CN3CCNCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.837
- 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 · 49675278