Molecule card · MolClass #27988

7969752

7969752: 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: 7969752Antifungal Pump Inhibitors · compound_name
MolClass ID: 27988
InChIKey: BHJVAILKZINIOC-UHFFFAOYSA-N
Canonical SMILES: CCCNc2nc1c(C(=O)N(C)C(=O)N1(C))n2(CC(=C)C)
Standard InChI: InChI=1S/C14H21N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h2,6-8H2,1,3-5H3,(H,15,16)
Stored Murcko scaffold: n1cnc2nc[nH]c2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.232; 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 · 7969752