Molecule card · MolClass #28915
14718810
14718810: 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
- 14718810Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28915
- InChIKey
- KCXUMZXWLRGXME-OAHYLZCJSA-N
- Canonical SMILES
- CC(=O)OC4CCC2(C)(C(CCC1C3CCC(=O)OC3(C)(CCC12))C4)
- Standard InChI
- InChI=1S/C21H32O4/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17(20)9-11-21(3)18(16)6-7-19(23)25-21/h14-18H,4-12H2,1-3H3/t14?,15-,16?,17?,18?,20-,21-/m0/s1
- Stored Murcko scaffold
- O1[CH]CCC2C1CCC3C4CCCCC4CCC23
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.227
- 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 · 14718810