Molecule card · MolClass #34139
85148581
85148581: 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
- 85148581Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34139
- InChIKey
- RKMAWBDBTPBSIF-FUHWJXTLSA-N
- Canonical SMILES
- COC(=O)C1=C(CC2CCC1N2C(=O)NCC3CC3)c4cccc(C#N)c4
- Standard InChI
- InChI=1S/C21H23N3O3/c1-27-20(25)19-17(15-4-2-3-14(9-15)11-22)10-16-7-8-18(19)24(16)21(26)23-12-13-5-6-13/h2-4,9,13,16,18H,5-8,10,12H2,1H3,(H,23,26)/t16-,18+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC3N([CH]NCC4CC4)C(C2)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.273
- 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 · 85148581