Molecule card · MolClass #35024
17510324
17510324: 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
- 17510324Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35024
- InChIKey
- NRMFNYCMDKFRDD-AFQBDUBXSA-N
- Canonical SMILES
- COc3ccccc3(C=CC2=NC(=CC=Cc1ccccc1)C(=O)O2)
- Standard InChI
- InChI=1S/C21H17NO3/c1-24-19-13-6-5-11-17(19)14-15-20-22-18(21(23)25-20)12-7-10-16-8-3-2-4-9-16/h2-15H,1H3/b10-7-,15-14+,18-12-
- Stored Murcko scaffold
- N1=C(O[CH]C1=CC=Cc2ccccc2)C=Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.448
- 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 · 17510324