Molecule card · MolClass #29795
26662650
26662650: 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
- 26662650Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29795
- InChIKey
- YJXMHISYHUIMSO-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3nc4oc5c(NCCCN1CCOCC1)ncnc5(c4(cc3(CO2))))
- Standard InChI
- InChI=1S/C21H27N5O3/c1-21(2)11-16-14(12-28-21)10-15-17-18(29-20(15)25-16)19(24-13-23-17)22-4-3-5-26-6-8-27-9-7-26/h10,13H,3-9,11-12H2,1-2H3,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc2c(oc3nc4c(cc32)COCC4)c1NCCCN5CCOCC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.398
- 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 · 26662650