Molecule card · MolClass #34277
49728186
49728186: 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
- 49728186Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34277
- InChIKey
- ZNYFKBMPLFAYNH-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cccc(c1)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c3ccc(cc3)OC
- Standard InChI
- InChI=1S/C29H36N4O6/c1-7-38-23-10-8-9-21(18-23)33(26(35)16-15-25(34)30-24-17-19(2)39-32-24)27(28(36)31-29(3,4)5)20-11-13-22(37-6)14-12-20/h8-14,17-18,27H,7,15-16H2,1-6H3,(H,31,36)(H,30,32,34)
- Stored Murcko scaffold
- n1occc1N[CH]CC[CH]N(c2ccccc2)Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 536.62 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.727
- 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 · 49728186