Molecule card · MolClass #27863
26661658
26661658: 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
- 26661658Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27863
- InChIKey
- GQLQFNCLQFWVRE-UHFFFAOYSA-N
- Canonical SMILES
- CCC4(C)(CC3(CCCN(CCC(O)(c1ccccc1)c2ccccc2)C3)(CCO4))
- Standard InChI
- InChI=1S/C27H37NO2/c1-3-25(2)21-26(17-20-30-25)15-10-18-28(22-26)19-16-27(29,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,29H,3,10,15-22H2,1-2H3
- Stored Murcko scaffold
- O1CCC2(CN(CCC2)CCC(c3ccccc3)c4ccccc4)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.589 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.349
- 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 · 26661658