Molecule card · MolClass #31020
17515989
17515989: 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
- 17515989Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31020
- InChIKey
- XOBUUMBOHHXQDN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1coc2cc3CCCc3(cc12))NCC4(CCCCC4)N5CCCCC5
- Standard InChI
- InChI=1S/C25H34N2O2/c28-24(16-21-17-29-23-15-20-9-7-8-19(20)14-22(21)23)26-18-25(10-3-1-4-11-25)27-12-5-2-6-13-27/h14-15,17H,1-13,16,18H2,(H,26,28)
- Stored Murcko scaffold
- o1cc(c2cc3c(cc12)CCC3)C[CH]NCC4(N5CCCCC5)CCCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.669
- 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 · 17515989