Molecule card · MolClass #34033
49818136
49818136: 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
- 49818136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34033
- InChIKey
- TUDWIXMBIOLKON-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2cc(ccc2(c1))C(=O)C3CCCN(C3)C(=O)C=4CCC(=O)N(C)N=4
- Standard InChI
- InChI=1S/C23H25N3O4/c1-25-21(27)10-9-20(24-25)23(29)26-11-3-4-18(14-26)22(28)17-6-5-16-13-19(30-2)8-7-15(16)12-17/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3
- Stored Murcko scaffold
- [N]1N=C([CH]N2CCCC([CH]c3ccc4ccccc4c3)C2)CC[CH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.485
- 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 · 49818136