Molecule card · MolClass #28928
24812567
24812567: 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
- 24812567Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28928
- InChIKey
- HHSUVIQCTMUASO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(=C(C=NN1C34(CC2CC(CC(C2)C3)C4))NCc5ccco5)Cl
- Standard InChI
- InChI=1S/C19H22ClN3O2/c20-17-16(21-10-15-2-1-3-25-15)11-22-23(18(17)24)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,11-14,21H,4-10H2
- Stored Murcko scaffold
- N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)NCc5occc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.851 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.031
- 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 · 24812567