Molecule card · MolClass #30595
24802517
24802517: 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
- 24802517Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30595
- InChIKey
- MZIDKDPPIHIDQR-ZVSIBQGLSA-N
- Canonical SMILES
- O=C(C=CC=Cc1ccccc1)CC3(O)(C(=O)Nc2ccccc23)
- Standard InChI
- InChI=1S/C20H17NO3/c22-16(11-5-4-10-15-8-2-1-3-9-15)14-20(24)17-12-6-7-13-18(17)21-19(20)23/h1-13,24H,14H2,(H,21,23)/b10-4+,11-5+
- Stored Murcko scaffold
- c1ccc(cc1)C=CC=C[CH]CC2[CH]Nc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.655
- 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 · 24802517