Molecule card · MolClass #35443
4242534
4242534: 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
- 4242534Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35443
- InChIKey
- RRHWWTWOIXQBTE-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C)c(NC(=O)CN3C(=O)N(Cc1ccco1)C(=O)c2ccccc23)c(C)c4
- Standard InChI
- InChI=1S/C24H23N3O4/c1-15-11-16(2)22(17(3)12-15)25-21(28)14-26-20-9-5-4-8-19(20)23(29)27(24(26)30)13-18-7-6-10-31-18/h4-12H,13-14H2,1-3H3,(H,25,28)
- Stored Murcko scaffold
- o1cccc1CN2[CH]c3ccccc3N([CH]2)C[CH]Nc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.799
- 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 · 4242534