Molecule card · MolClass #28705
87334123
87334123: 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
- 87334123Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28705
- InChIKey
- QTFQVSWZLQAFPF-RCJHGTSTSA-N
- Canonical SMILES
- O=C2CC3CCN4C(=O)CCCC(C2(Cc1ccccc1))C34
- Standard InChI
- InChI=1S/C19H23NO2/c21-17-12-14-9-10-20-18(22)8-4-7-15(19(14)20)16(17)11-13-5-2-1-3-6-13/h1-3,5-6,14-16,19H,4,7-12H2/t14-,15+,16-,19-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]CC3CCN4[CH]CCCC2C43
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
- 297.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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 · 87334123