Molecule card · MolClass #34228
49819845
49819845: 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
- 49819845Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34228
- InChIKey
- BNRQFTXNNMMDBC-UHFFFAOYSA-N
- Canonical SMILES
- CSCCC(NC(=O)c1ccccc1Cl)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C29H32ClN3O2S/c1-36-21-16-26(31-28(34)24-14-8-9-15-25(24)30)29(35)33-19-17-32(18-20-33)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,26-27H,16-21H2,1H3,(H,31,34)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC[CH]N2CCN(CC2)C(c3ccccc3)c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 522.103 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.788
- 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 · 49819845