Molecule card · MolClass #29785
14719077
14719077: 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
- 14719077Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29785
- InChIKey
- ACQJQYXDUPWECK-WJDWOHSUSA-N
- Canonical SMILES
- Cc5nn(C)cc5(C=C2CC3C4CC=C1CC(O)CCC1(C)C4(CCC3(C)(C2(=O))))
- Standard InChI
- InChI=1S/C25H34N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h5,11,14,19-22,28H,6-10,12-13H2,1-4H3/b16-11-
- Stored Murcko scaffold
- n1cc(c[nH]1)C=C2[CH]C3CCC4C5C(=CCC4C3C2)CCCC5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.518
- 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 · 14719077