Molecule card · MolClass #33056
14738228
14738228: 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
- 14738228Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33056
- InChIKey
- LJJNBPOWDPCTGK-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)c2cc(C)nn2(c1ccccc1))OC
- Standard InChI
- InChI=1S/C15H19N3O3/c1-11-9-13(15(19)16-10-14(20-2)21-3)18(17-11)12-7-5-4-6-8-12/h4-9,14H,10H2,1-3H3,(H,16,19)
- Stored Murcko scaffold
- n1cccn1-c2ccccc2
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.
View all molecules with this scaffold →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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 14738228