Molecule card · MolClass #34220

51085167

51085167: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 51085167Antifungal Pump Inhibitors · compound_name
MolClass ID: 34220
InChIKey: AHHDKULSHYIHSR-UHFFFAOYSA-N
Canonical SMILES: O=C4C(Cc1ccccc1)Nc2ncnc(c2N4(Cc3ccc(cc3)Cl))N5CCN(CC5)c6ccccc6
Standard InChI: InChI=1S/C30H29ClN6O/c31-24-13-11-23(12-14-24)20-37-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36)25-9-5-2-6-10-25/h1-14,21,26H,15-20H2,(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
51085173#34219

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: 525.045 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.681; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 51085167