Molecule card · MolClass #27090
14745522
14745522: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14745522Antifungal Pump Inhibitors · compound_name14745522Mitochondrial Fusion · compound_name
- MolClass ID
- 27090
- InChIKey
- AWBLKDRONVPNIB-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCO)c3nc(N)c4c(N)nc2c(CC(=O)N2(C1CCCC1))c4(c3(C#N))
- Standard InChI
- InChI=1S/C19H23N7O2/c1-25(6-7-27)18-12(9-20)14-11-8-13(28)26(10-4-2-3-5-10)19(11)24-17(22)15(14)16(21)23-18/h10,27H,2-8H2,1H3,(H2,21,23)(H2,22,24)
- Stored Murcko scaffold
- n1ccc2c(c1)cnc3c2C[CH]N3C4CCCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.447
- 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 · 14745522
Mitochondrial Fusion
Dataset #19 · 14745522