Molecule card · MolClass #30293
24800337
24800337: 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
- 24800337Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30293
- InChIKey
- BPNAPUDEMBDJRK-LRQRDZAKSA-N
- Canonical SMILES
- O=C5N(Cc1cccnc1)CC4CC(c2ccc3nonc3(c2))N6CCCC456
- Standard InChI
- InChI=1S/C21H21N5O2/c27-20-21-6-2-8-26(21)19(15-4-5-17-18(9-15)24-28-23-17)10-16(21)13-25(20)12-14-3-1-7-22-11-14/h1,3-5,7,9,11,16,19H,2,6,8,10,12-13H2/t16-,19-,21-/m0/s1
- Stored Murcko scaffold
- n1cccc(c1)CN2[CH]C34N(CCC3)C(c5ccc6nonc6c5)CC4C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.764
- 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 · 24800337