Molecule card · MolClass #26710
851236
851236: 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
- 851236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26710
- InChIKey
- NHJRMBVKEZEINK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N(CC1COCCO1)Cc3cc2cc(C)c(C)cc2n4nnnc34
- Standard InChI
- InChI=1S/C19H23N5O3/c1-12-6-15-8-16(19-20-21-22-24(19)18(15)7-13(12)2)9-23(14(3)25)10-17-11-26-4-5-27-17/h6-8,17H,4-5,9-11H2,1-3H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)C[N]CC4OCCOC4
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
- 7
- 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
- 81.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.768
- 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 · 851236