Molecule card · MolClass #31006
51088067
51088067: 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
- 51088067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31006
- InChIKey
- MOTKTIKXUOJZSO-FZONSQQESA-N
- Canonical SMILES
- COC(=O)C4(C)(NC(c2ccc(c1ccc(c(c1)Cl)Cl)c(c2)OC)C3C(=O)N(C)C(=O)C34)
- Standard InChI
- InChI=1S/C23H22Cl2N2O5/c1-23(22(30)32-4)18-17(20(28)27(2)21(18)29)19(26-23)12-5-7-13(16(10-12)31-3)11-6-8-14(24)15(25)9-11/h5-10,17-19,26H,1-4H3/t17-,18-,19-,23-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]C2CNC(c3ccc(cc3)-c4ccccc4)C2[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 51088067