Molecule card · MolClass #33265
24826987
24826987: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24826987Antifungal Pump Inhibitors · compound_name24826987Mitochondrial Fusion · compound_name
- MolClass ID
- 33265
- InChIKey
- PCKCITKNINPHLL-UHFFFAOYSA-N
- Canonical SMILES
- CCOCCOC(=O)C(C)Oc1ccc(cc1)Oc2nc(ccc2Cl)Cl
- Standard InChI
- InChI=1S/C18H19Cl2NO5/c1-3-23-10-11-24-18(22)12(2)25-13-4-6-14(7-5-13)26-17-15(19)8-9-16(20)21-17/h4-9,12H,3,10-11H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1Oc2ccccc2
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.
- 1562566#17361
- 26730557#32827
- 26727029#33060
- 26729056#33535
- 17410545#47614
- 17402248#51198
- RF 05259#57422
- NNC(=O)c1cccnc1Oc1ccccc1#154205
- Cc1cc(Cl)ccc1Oc1ccc(N)cn1#154284
- [O-][N+](=O)c1cccnc1Oc1ccc(Cl)cc1#154313
- CCOC(=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1#154961
- Clc1ccc(Oc2ccc(cn2)C#N)cc1#154975
- NC(=S)c1ccc(Oc2ccc(Cl)cc2)nc1#154976
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.689
- 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 · 24826987
Mitochondrial Fusion
Dataset #19 · 24826987