Molecule card · MolClass #33291
85148612
85148612: 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
- 85148612Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33291
- InChIKey
- DMKANRVPHBOSCW-GVVHPAPOSA-N
- Canonical SMILES
- CCOC(=O)C3C2COc1ccccc1C2N4C(=O)C(C)NC(=O)C34(C)
- Standard InChI
- InChI=1S/C19H22N2O5/c1-4-25-17(23)14-12-9-26-13-8-6-5-7-11(13)15(12)21-16(22)10(2)20-18(24)19(14,21)3/h5-8,10,12,14-15H,4,9H2,1-3H3,(H,20,24)/t10-,12-,14-,15+,19-/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2C3N4[CH]CN[CH]C4CC3C1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.348
- 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 · 85148612