Molecule card · MolClass #33109
14734338
14734338: 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
- 14734338Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33109
- InChIKey
- KJJLLGKZUIVHTE-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(c1ccccc1)C=4CCc2ccccc2C=4(N3)
- Standard InChI
- InChI=1S/C18H16N2O/c21-18-19-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)20-18/h1-9,16H,10-11H2,(H2,19,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)C2N[CH]NC=3c4ccccc4CCC32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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 · 14734338