Molecule card · MolClass #34650
24808468
24808468: 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
- 24808468Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34650
- InChIKey
- GAZGONOEPFBXGB-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C5C1C=CC(C2CC12)C5(C(=O)N4(Cc3ccccc3))
- Standard InChI
- InChI=1S/C18H17NO2/c20-17-15-11-6-7-12(14-8-13(11)14)16(15)18(21)19(17)9-10-4-2-1-3-5-10/h1-7,11-16H,8-9H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C3C([CH]2)C4C=CC3C5CC45
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.525
- 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 · 24808468