Molecule card · MolClass #35359
7978389
7978389: 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
- 7978389Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35359
- InChIKey
- YOLUVGBTNHDCSC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CC3CC(=O)N(Cc2ccco2)C3(=O)
- Standard InChI
- InChI=1S/C17H17NO3/c1-12-4-6-13(7-5-12)9-14-10-16(19)18(17(14)20)11-15-3-2-8-21-15/h2-8,14H,9-11H2,1H3
- Stored Murcko scaffold
- o1cccc1CN2[CH]CC([CH]2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.754
- 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 · 7978389