Molecule card · MolClass #30294
24785681
24785681: 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
- 24785681Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30294
- InChIKey
- YMVYBJOHNRMVBI-GUDVDZBRSA-N
- Canonical SMILES
- O=C(CCc2nnc(CCc1ccccc1)o2)NCC3CC5C=CC3C45(CC4)
- Standard InChI
- InChI=1S/C23H27N3O2/c27-20(24-15-17-14-18-7-8-19(17)23(18)12-13-23)9-11-22-26-25-21(28-22)10-6-16-4-2-1-3-5-16/h1-5,7-8,17-19H,6,9-15H2,(H,24,27)/t17-,18-,19-/m1/s1
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NCC2CC3C=CC2C43CC4)CCc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.071
- 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 · 24785681