Molecule card · MolClass #30885

14742201

14742201: 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: 14742201Antifungal Pump Inhibitors · compound_name
MolClass ID: 30885
InChIKey: KGOQVKQJXJLTDN-UHFFFAOYSA-N
Canonical SMILES: c1ccn3c(c1)nc2cc(c(cc23)Cl)Cl
Standard InChI: InChI=1S/C11H6Cl2N2/c12-7-5-9-10(6-8(7)13)15-4-2-1-3-11(15)14-9/h1-6H
Stored Murcko scaffold: n1c2ccccc2n3ccccc13

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.

1584915#15622
17385901#27703
17514139#27943
17387078#29306
14724166#31384
24783496#36671
17406728#38443
842258#42239
14743375#43619
14746210#44478
14743374#45633
17515486#45794
24814460#49312
863107#52328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.085 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.532; 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 · 14742201