Molecule card · MolClass #32529
22405482
22405482: 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
- 22405482Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32529
- InChIKey
- PKRPFNXROFUNDE-LLVKDONJSA-N
- Canonical SMILES
- COc2c1ccoc1c(OCC(O)C(C)(C)O)c3OC(=O)C=Cc23
- Standard InChI
- InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3ccoc3cc12
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.
- Trioxsalen#1370
- Methoxy-8-psoralen#1617
- IMPERATORIN#2153
- PEUCEDANIN#2156
- 482-27-9#3824
- 484-20-8#4168
- 66-97-7#6023
- 1561709#15267
- 85272337#29473
- 47195977#30802
- 26725091#32315
- 49646075#34417
- 22405494#40476
- 7975427#40774
- 22405518#41335
- 4251913#42313
- 7977599#42345
- 4240731#44032
- 22405526#45142
- Oc1c2ccoc2cc2OC(=O)C=Cc12#156037
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 98.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.143
- 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 · 22405482