Molecule card · MolClass #29927
4259457
4259457: 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
- 4259457Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29927
- InChIKey
- SBXQRIDZIXLNSM-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(O)c2C(=O)CC(C)(C)Oc2(c1)
- Standard InChI
- InChI=1S/C12H14O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,13H,6H2,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]CC1
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.
- 22412105#26781
- 87334176#30131
- 26659153#32534
- 7972929#37934
- 7978006#41012
- 7974877#42204
- KM 07079#81079
- Cc1ccc2OC(O)(CC(=O)c2c1)C(F)(F)C(F)F#152344
- CC1(C)CC(=O)c2c(O)cc(O)cc2O1#152973
- CC(=O)C1COc2ccc(C)cc2C1=O#154324
- CCOC(=O)COc1ccc2C(=O)CC(C)(C)Oc2c1#154789
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.82
- 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 · 4259457