Molecule card · MolClass #28947
85305119
85305119: 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
- 85305119Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28947
- InChIKey
- LOTHOCCVRCZXAI-BKBMGYJESA-N
- Canonical SMILES
- CC35(CCC(O)CC5(=CCC2C4CCC(NC(=O)C(N)Cc1ccccc1)C4(C)(CCC23)))
- Standard InChI
- InChI=1S/C28H40N2O2/c1-27-14-12-20(31)17-19(27)8-9-21-22-10-11-25(28(22,2)15-13-23(21)27)30-26(32)24(29)16-18-6-4-3-5-7-18/h3-8,20-25,31H,9-17,29H2,1-2H3,(H,30,32)/t20-,21?,22?,23?,24-,25-,27-,28-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC[CH]NC2CCC3C4CC=C5CCCCC5C4CCC23
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.63 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.718
- 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 · 85305119