Molecule card · MolClass #29501
4247805
4247805: 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
- 4247805Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29501
- InChIKey
- DBZRADSJXUDDIZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2C(=O)C=3NC(=O)C(C)OC=3(c1ccccc12)
- Standard InChI
- InChI=1S/C15H16N2O3/c1-3-8-17-11-7-5-4-6-10(11)13-12(15(17)19)16-14(18)9(2)20-13/h4-7,9H,3,8H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- n1cc2N[CH]COc2c3ccccc13
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.
- 4251020#38693
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.402
- 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 · 4247805