Molecule card · MolClass #29543
26665037
26665037: 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
- 26665037Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29543
- InChIKey
- QCTWLWAZPOQXEK-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1ccccc1C(O)(c2ccccc2)N4(c3ccncc3)
- Standard InChI
- InChI=1S/C19H14N2O2/c22-18-16-8-4-5-9-17(16)19(23,14-6-2-1-3-7-14)21(18)15-10-12-20-13-11-15/h1-13,23H
- Stored Murcko scaffold
- n1ccc(cc1)N2[CH]c3ccccc3C2c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.665
- 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 · 26665037