Molecule card · MolClass #27025
7977010
7977010: 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
- 7977010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27025
- InChIKey
- HQHOUAWSPAQTBF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNC1=CC(=O)CC(C1)c2ccco2
- Standard InChI
- InChI=1S/C14H19NO2/c1-10(2)9-15-12-6-11(7-13(16)8-12)14-4-3-5-17-14/h3-5,8,10-11,15H,6-7,9H2,1-2H3
- Stored Murcko scaffold
- o1cccc1C2CC=C[CH]C2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.388
- 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 · 7977010