Molecule card · MolClass #34306

49719868

49719868: 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: 49719868Antifungal Pump Inhibitors · compound_name
MolClass ID: 34306
InChIKey: MSFUZMJENJQKHQ-UHFFFAOYSA-N
Canonical SMILES: O=C5CCCN5(CCCNc3ccc4nnc(CCC(=O)N1CCN(CC1)c2ccccc2)n4(n3))
Standard InChI: InChI=1S/C25H32N8O2/c34-24-8-4-14-31(24)15-5-13-26-21-9-10-22-27-28-23(33(22)29-21)11-12-25(35)32-18-16-30(17-19-32)20-6-2-1-3-7-20/h1-3,6-7,9-10H,4-5,8,11-19H2,(H,26,29)
Stored Murcko scaffold: n1nc(n2nc(ccc12)NCCCN3[CH]CCC3)CC[CH]N4CCN(c5ccccc5)CC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.766; 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 · 49719868