Molecule card · MolClass #34219

51085173

51085173: 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: 51085173Antifungal Pump Inhibitors · compound_name
MolClass ID: 34219
InChIKey: AWSZBIXYFJJIBD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CN4C(=O)C(Cc2ccccc2)Nc3ncnc(c34)N5CCN(CC5)c6ccccc6
Standard InChI: InChI=1S/C31H32N6O/c1-23-12-14-25(15-13-23)21-37-28-29(34-27(31(37)38)20-24-8-4-2-5-9-24)32-22-33-30(28)36-18-16-35(17-19-36)26-10-6-3-7-11-26/h2-15,22,27H,16-21H2,1H3,(H,32,33,34)
Stored Murcko scaffold: n1cnc(c2c1NC([CH]N2Cc3ccccc3)Cc4ccccc4)N5CCN(c6ccccc6)CC5

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.

74373417#34149
51085167#34220

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.496; 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 · 51085173