Molecule card · MolClass #29240
7972265
7972265: 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
- 7972265Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29240
- InChIKey
- XGGQLPQFCCSUJG-UHFFFAOYSA-N
- Canonical SMILES
- OC23(Oc4ccccc4(C=C3(N1CCC2(CC1))))
- Standard InChI
- InChI=1S/C14H15NO2/c16-14-11-5-7-15(8-6-11)13(14)9-10-3-1-2-4-12(10)17-14/h1-4,9,11,16H,5-8H2
- Stored Murcko scaffold
- O1c2ccccc2C=C3N4CCC(CC4)C13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.294
- 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 · 7972265