Molecule card · MolClass #26357
49645493
49645493: 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
- 49645493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26357
- InChIKey
- MKXZASYAUGDDCJ-VJFUWPCTSA-N
- Canonical SMILES
- COc3ccc4CC1C2CCCCC2(CCN1(C))c4(c3)
- Standard InChI
- InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17?,18-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CC3NCCC24CCCCC34
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.
- LOPAC 00358#398
- LOPAC 00827#474
- LOPAC 01336#703
- LOPAC 00378#792
- Dextromethorphan hydrobromide monohydrate#1631
- Dextromethorphan#9219
- Levallorphan#9336
- 11957609#9448
- 11957532#9475
- 11565569#9502
- 855834#35799
- CN1CCC23CCCCC2C1Cc1ccc(O)cc13.OC(C(O)C(O)=O)C(O)=O#153758
- Cl.COc1ccc2CC3NCCC4(CCCCC34)c2c1#153764
- Br.COc1ccc2CC3C4CCCCC4(CCN3C)c2c1#153928
- OC(C(O)C(O)=O)C(O)=O.Oc1ccc2CC3C4CCCCC4(CCN3CC=C)c2c1#154124
- O.Br.COc1ccc2CC3C4CCCCC4(CCN3C)c2c1#155349
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.612
- 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 · 49645493