Structure of molecule 27612

Molecule card · MolClass #27612

3711307

3711307: 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
3711307Antifungal Pump Inhibitors · compound_name
MolClass ID
27612
InChIKey
NYSJNJJHDCQQON-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(C)n(n1)c3nncn3(NC(=O)c2ccc(cc2(O))Cl)
Standard InChI
InChI=1S/C14H13ClN6O2/c1-8-5-9(2)21(18-8)14-17-16-7-20(14)19-13(23)11-4-3-10(15)6-12(11)22/h3-7,22H,1-2H3,(H,19,23)
Stored Murcko scaffold
n1nc(-n2nccc2)n(c1)N[CH]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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
97.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.745 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.7
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 · 3711307