Molecule card · MolClass #33851
14727312
14727312: 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
- 14727312Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33851
- InChIKey
- DVTKZZXPXFTCQW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)c3cc1c(ccn1(C))n3(Cc2ccccc2(C))
- Standard InChI
- InChI=1S/C19H22N2O2/c1-13(2)23-19(22)18-11-17-16(9-10-20(17)4)21(18)12-15-8-6-5-7-14(15)3/h5-11,13H,12H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)Cn2ccc3[nH]ccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 36.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.897
- 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 · 14727312