Molecule card · MolClass #35309
14730886
14730886: 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
- 14730886Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35309
- InChIKey
- GTEBFXZMIYVNME-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCN1CCOCC1)Nc2ccc(cc2)Cc3ccc(cc3)NC(=O)NCCCN4CCOCC4
- Standard InChI
- InChI=1S/C29H42N6O4/c36-28(30-11-1-13-34-15-19-38-20-16-34)32-26-7-3-24(4-8-26)23-25-5-9-27(10-6-25)33-29(37)31-12-2-14-35-17-21-39-22-18-35/h3-10H,1-2,11-23H2,(H2,30,32,36)(H2,31,33,37)
- Stored Murcko scaffold
- O1CCN(CC1)CCCN[CH]Nc2ccc(cc2)Cc3ccc(cc3)N[CH]NCCCN4CCOCC4
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 538.683 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 · 14730886