Molecule card · MolClass #35466
863120
863120: 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
- 863120Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35466
- InChIKey
- VBNBNRGUOJCTJP-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(OCC(C)C))NC(=O)C2CCCCN2
- Standard InChI
- InChI=1S/C17H26N2O3/c1-12(2)11-22-15-8-7-13(10-16(15)21-3)19-17(20)14-6-4-5-9-18-14/h7-8,10,12,14,18H,4-6,9,11H2,1-3H3,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2NCCCC2
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.
- Bupivacaine hydrochloride#1751
- 1567575#18077
- 103301299#25317
- Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C#155428
- Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl#155967
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.169
- 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 · 863120