Molecule card · MolClass #25687

14728127

14728127: 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: 14728127Antifungal Pump Inhibitors · compound_name
14728127Mitochondrial Fusion · compound_name
MolClass ID: 25687
InChIKey: VXINMRMHQNRIOM-UHFFFAOYSA-N
Canonical SMILES: OCCCNc1cnnc(O)c1Cl
Standard InChI: InChI=1S/C7H10ClN3O2/c8-6-5(9-2-1-3-12)4-10-11-7(6)13/h4,12H,1-3H2,(H2,9,11,13)
Stored Murcko scaffold: n1ncccc1

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.

NOCAS_M36#2658
155164-65-1#4895
155164-63-9#5370
155164-64-0#6837
91626-52-7#6868
123-33-1#7427
1044584#16638
2061272#17870
17414030#25675
7972504#25803
3716843#27556
24808610#27654
845715#27814
842807#29014
24784502#39096
22409814#39907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 203.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.608; 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 · 14728127
Mitochondrial Fusion
Dataset #19 · 14728127