Molecule card · MolClass #26959
24708165
24708165: 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
- 24708165Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26959
- InChIKey
- YJSPDKPPDSKBQZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC=C2c3nc4ccccc4(cc3(CN12))
- Standard InChI
- InChI=1S/C15H10N2O/c18-14-7-3-6-13-15-11(9-17(13)14)8-10-4-1-2-5-12(10)16-15/h1-8H,9H2
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C4=CC=C[CH]N4C3
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.
- 5459415#9959
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.862
- 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 · 24708165