Molecule card · MolClass #33250
4247414
4247414: 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
- 4247414Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33250
- InChIKey
- YJPUGOCGTQNIKP-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC(=O)N4N=C(N1CCC(CC1)C(=O)N2CCN(C)CC2)SC4(=N3)
- Standard InChI
- InChI=1S/C17H24N6O2S/c1-12-11-14(24)23-16(18-12)26-17(19-23)22-5-3-13(4-6-22)15(25)21-9-7-20(2)8-10-21/h11,13H,3-10H2,1-2H3
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCC([CH]N4CCNCC4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.426
- 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 · 4247414