Molecule card · MolClass #34131
85200144
85200144: 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
- 85200144Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34131
- InChIKey
- XLHHEVGGJMLPCX-MAIVGLDJSA-N
- Canonical SMILES
- CC(NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)N3CCN(CC=Cc2ccccc2)CC3
- Standard InChI
- InChI=1S/C27H35N3O2/c1-21(28-25(31)23-12-14-24(15-13-23)27(2,3)4)26(32)30-19-17-29(18-20-30)16-8-11-22-9-6-5-7-10-22/h5-15,21H,16-20H2,1-4H3,(H,28,31)/b11-8+/t21-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C=CCN2CCN([CH]CN[CH]c3ccccc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.039
- 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 · 85200144