Molecule card · MolClass #27214
14740726
14740726: 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
- 14740726Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27214
- InChIKey
- BBHOAMKKLRNTFS-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(CCC23(N=NCC2(c1ccccc1)))
- Standard InChI
- InChI=1S/C18H16N2O/c21-17-15-9-5-4-6-13(15)10-11-18(17)16(12-19-20-18)14-7-2-1-3-8-14/h1-9,16H,10-12H2
- Stored Murcko scaffold
- N1=NC2([CH]c3ccccc3CC2)C(c4ccccc4)C1
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.
- 14741754#51472
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.725
- 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 · 14740726