Molecule card · MolClass #35001
17511578
17511578: 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
- 17511578Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35001
- InChIKey
- KWXUZWRJWAVKOZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN4C(=O)C=5C(=O)c2ccccc2N(C)C=5(N=C4(c3ccccc3))
- Standard InChI
- InChI=1S/C26H21N3O3/c1-28-21-11-7-6-10-20(21)23(30)22-25(28)27-24(18-8-4-3-5-9-18)29(26(22)31)16-17-12-14-19(32-2)15-13-17/h3-15H,16H2,1-2H3
- Stored Murcko scaffold
- N=1C=2Nc3ccccc3[CH]C2[CH]N(C1c4ccccc4)Cc5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.578
- 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 · 17511578