Molecule card · MolClass #33972
24783124
24783124: 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
- 24783124Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33972
- InChIKey
- SXTORTXUKFEVQA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NC(=O)c4cc3C(=O)N(C)c2ccccc2c3n4(C)
- Standard InChI
- InChI=1S/C21H18ClN3O3/c1-24-17(20(26)23-12-8-9-18(28-3)15(22)10-12)11-14-19(24)13-6-4-5-7-16(13)25(2)21(14)27/h4-11H,1-3H3,(H,23,26)
- Stored Murcko scaffold
- n1cc2cc([CH]Nc3ccccc3)[nH]c2c4ccccc14
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.
- 14731343#46737
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.84 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.765
- 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 · 24783124