Molecule card · MolClass #27946

4250601

4250601: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4250601Antifungal Pump Inhibitors · compound_name
MolClass ID: 27946
InChIKey: DTKQJXWLIUBVTC-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)C(=O)n2ncc(c2(N))C(=O)OC)Br
Standard InChI: InChI=1S/C13H12BrN3O4/c1-20-7-3-4-10(14)8(5-7)12(18)17-11(15)9(6-16-17)13(19)21-2/h3-6H,15H2,1-2H3
Stored Murcko scaffold: n1cccn1[CH]c2ccccc2

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.

1966#20437
1971#20442
1980#20451
1981#20452
1984#20455
1985#20456
1986#20457
1987#20458
3076#21494
3132#21550
3320#21727
4927#23249
4261714#28547
859286#28822
26670786#29425
17411396#31318
14725656#32311
4243178#39855
22415453#46004
17411303#47877

View all molecules with this 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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.156 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.176; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 4250601