Molecule card · MolClass #35257
14742051
14742051: 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
- 14742051Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35257
- InChIKey
- MWWQHDHMEKCLAC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C5c6ccc2ccccc2c6(OC=4N=CN(CCN3CCOCC3)C(=N)C=45)
- Standard InChI
- InChI=1S/C28H28N4O3/c1-33-21-9-6-20(7-10-21)24-23-11-8-19-4-2-3-5-22(19)26(23)35-28-25(24)27(29)32(18-30-28)13-12-31-14-16-34-17-15-31/h2-11,18,24,29H,12-17H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]C2=C1Oc3c4ccccc4ccc3C2c5ccccc5)CCN6CCOCC6
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.334
- 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 · 14742051