Molecule card · MolClass #26978
8139977
8139977: 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
- 8139977Antifungal Pump Inhibitors · compound_name8139977Mitochondrial Fusion · compound_name
- MolClass ID
- 26978
- InChIKey
- WWJFFVUVFNBJTN-MLOKMKBISA-N
- Canonical SMILES
- CC(C(N)C(=O)NC(C(=O)O)C1OC(C(O)C1(O))N2C=CC(=O)NC2(=O))C(O)c3ccc(O)cn3
- Standard InChI
- InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m1/s1
- Stored Murcko scaffold
- n1ccccc1CCC[CH]NCC2OC(N3C=C[CH]N[CH]3)CC2
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
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 244.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -5.4
- 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 · 8139977
Mitochondrial Fusion
Dataset #19 · 8139977