Molecule card · MolClass #34889
22406617
22406617: 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
- 22406617Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34889
- InChIKey
- OCRTZAQYBCUMBG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(C)c1N2C(=O)c5ccccc5(N=C2SCC(=O)N4CC(=O)Nc3ccccc34)
- Standard InChI
- InChI=1S/C26H22N4O3S/c1-16-8-7-9-17(2)24(16)30-25(33)18-10-3-4-11-19(18)28-26(30)34-15-23(32)29-14-22(31)27-20-12-5-6-13-21(20)29/h3-13H,14-15H2,1-2H3,(H,27,31)
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N(C1SC[CH]N3c4ccccc4N[CH]C3)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.94
- 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 · 22406617