Molecule card · MolClass #29195
7976112
7976112: 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
- 7976112Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29195
- InChIKey
- RLRMMAQSZVIICE-REZTVBANSA-N
- Canonical SMILES
- COC(=O)c3cc(ccc3(c2ccc(C=Nn1nnnc1(N))o2))Br
- Standard InChI
- InChI=1S/C14H11BrN6O3/c1-23-13(22)11-6-8(15)2-4-10(11)12-5-3-9(24-12)7-17-21-14(16)18-19-20-21/h2-7H,1H3,(H2,16,18,20)/b17-7+
- Stored Murcko scaffold
- n1ncn(n1)N=Cc2oc(cc2)-c3ccccc3
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.
- 17504980#27592
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.18 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.787
- 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 · 7976112