Molecule card · MolClass #25983

14727391

14727391: 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: 14727391Antifungal Pump Inhibitors · compound_name
MolClass ID: 25983
InChIKey: BDQFWTZESHZRGW-UHFFFAOYSA-N
Canonical SMILES: c1ccc(c(c1)C4=NCc2nncn2c3ccc(cc34)Cl)Cl
Standard InChI: InChI=1S/C16H10Cl2N4/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)19-8-15-21-20-9-22(14)15/h1-7,9H,8H2
Stored Murcko scaffold: n1nc2n(c1)-c3ccccc3C(=NC2)c4ccccc4

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.

29975-16-4#6892
28911-01-5#7210
Alprazolam#9342
22415004#46622
14727384#48695
AZM1071#93049
AZM1087#93065

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.184 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.271; 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 · 14727391