Molecule card · MolClass #34016
24707961
24707961: 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
- 24707961Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34016
- InChIKey
- XCAWTOMXRNLGDE-FZWQGKLBSA-N
- Canonical SMILES
- COc1ccc(cc1)CC4(C(=O)OC)(C2C(=CC(=O)C2(CC(=O)C(=O)N(C)C))CN4(C(=O)c3ccccc3))
- Standard InChI
- InChI=1S/C29H30N2O7/c1-30(2)27(35)24(33)15-22-23(32)14-20-17-31(26(34)19-8-6-5-7-9-19)29(25(20)22,28(36)38-4)16-18-10-12-21(37-3)13-11-18/h5-14,22,25H,15-17H2,1-4H3/t22-,25-,29-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CC3=C[CH]CC3C2Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 518.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.051
- 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 · 24707961