Molecule card · MolClass #34441
49828061
49828061: 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
- 49828061Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34441
- InChIKey
- NTDRUFHQFZSZQF-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(CCC(=O)NNC(=O)Cn1nc(C)cc1(C))cc2
- Standard InChI
- InChI=1S/C17H22N4O3/c1-12-10-13(2)21(20-12)11-17(23)19-18-16(22)9-6-14-4-7-15(24-3)8-5-14/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,18,22)(H,19,23)
- Stored Murcko scaffold
- n1cccn1C[CH]NN[CH]CCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.677
- 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 · 49828061