Molecule card · MolClass #34907
22403624
22403624: 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
- 22403624Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34907
- InChIKey
- KDCRQJAKRMOQBO-DHZHZOJOSA-N
- Canonical SMILES
- COc1cccc(c1)NC(=O)CN(C)C(=O)C=Cc2cc(ccc2(OC))OC
- Standard InChI
- InChI=1S/C21H24N2O5/c1-23(14-20(24)22-16-6-5-7-17(13-16)26-2)21(25)11-8-15-12-18(27-3)9-10-19(15)28-4/h5-13H,14H2,1-4H3,(H,22,24)/b11-8+
- Stored Murcko scaffold
- [N]([CH]C=Cc1ccccc1)C[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.324
- 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 · 22403624