Molecule card · MolClass #34224
49820440
49820440: 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
- 49820440Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34224
- InChIKey
- SIVLMIXGEBXGEV-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C5C(C(=O)c2ccc3OC(C)Cc3(c2))=C(O)C(=O)N5(CCCn4ccnc4)
- Standard InChI
- InChI=1S/C28H29N3O5/c1-3-35-22-8-5-19(6-9-22)25-24(26(32)20-7-10-23-21(16-20)15-18(2)36-23)27(33)28(34)31(25)13-4-12-30-14-11-29-17-30/h5-11,14,16-18,25,33H,3-4,12-13,15H2,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)CCCN2[CH]C=C([CH]c3ccc4OCCc4c3)C2c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.423
- 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 · 49820440