Molecule card · MolClass #26367

26664407

26664407: 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: 26664407Antifungal Pump Inhibitors · compound_name
MolClass ID: 26367
InChIKey: NCVILFMSROPJJB-UHFFFAOYSA-N
Canonical SMILES: N#CCc2nn(c1ccccc1)c3ncnc(N)c23
Standard InChI: InChI=1S/C13H10N6/c14-7-6-10-11-12(15)16-8-17-13(11)19(18-10)9-4-2-1-3-5-9/h1-5,8H,6H2,(H2,15,16,17)
Stored Murcko scaffold: n1cnc2c(c1)cnn2-c3ccccc3

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.

2068447#14669
1334198#14714
1987554#14995
2061126#16036
7971020#27131
49679355#30749
26664425#32104
24787663#32354
49665439#32418
17516967#33061
4247693#33168
7970969#33669
26664426#33821
24797513#47529
4241300#52212

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 250.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.358; 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 · 26664407