Molecule card · MolClass #33735
7975097
7975097: 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
- 7975097Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33735
- InChIKey
- VIRVTZMNOOWKAO-YBFXNURJSA-N
- Canonical SMILES
- COc2cccc(CN=CC=1C(=O)CC(C)(C)CC=1(O))c2(OC)
- Standard InChI
- InChI=1S/C18H23NO4/c1-18(2)8-14(20)13(15(21)9-18)11-19-10-12-6-5-7-16(22-3)17(12)23-4/h5-7,11,20H,8-10H2,1-4H3/b19-11+
- Stored Murcko scaffold
- N(=CC=1[CH]CCCC1)Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.043
- 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 · 7975097