Molecule card · MolClass #31875

24814883

24814883: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24814883Antifungal Pump Inhibitors · compound_name
24814883Mitochondrial Fusion · compound_name
MolClass ID: 31875
InChIKey: FDNICFQJVPCJJP-UFWORHAWSA-N
Canonical SMILES: COc3cccc(C=NNC(=O)c2c(C)nc1ccc(cn12)Br)c3(O)
Standard InChI: InChI=1S/C17H15BrN4O3/c1-10-15(22-9-12(18)6-7-14(22)20-10)17(24)21-19-8-11-4-3-5-13(25-2)16(11)23/h3-9,23H,1-2H3,(H,21,24)/b19-8+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2cnc3ccccn32

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.

1938468#17563
Cc1nc2C=CC(Br)=Cn2c1C(=O)NN=Cc1cccc(OCC=C)c1#152307
CCOc1ccc(cc1)C=NNC(=O)c1n2C=CC(C)=Cc2nc1C#153338

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.259; 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 · 24814883
Mitochondrial Fusion
Dataset #19 · 24814883