Molecule card · MolClass #28178
24783499
24783499: 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
- 24783499Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28178
- InChIKey
- WRIHXUVXRORUPU-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CC(C)(C)N1)NC(=O)c2c(N)no[n+]2([O-]))
- Standard InChI
- InChI=1S/C12H21N5O3/c1-11(2)5-7(6-12(3,4)16-11)14-10(18)8-9(13)15-20-17(8)19/h7,16H,5-6H2,1-4H3,(H2,13,15)(H,14,18)
- Stored Murcko scaffold
- n1o[nH+]c(c1)[CH]NC2CCNCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.706
- 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 · 24783499