Molecule card · MolClass #34769

26660056

26660056: 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: 26660056Antifungal Pump Inhibitors · compound_name
MolClass ID: 34769
InChIKey: OHKTWSSLLYMESG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n5c(N)c(C(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O))c4nc6ccccc6(nc45)
Standard InChI: InChI=1S/C29H25N7O3/c1-17-24(29(38)36(34(17)2)19-9-5-4-6-10-19)33-28(37)23-25-27(32-22-12-8-7-11-21(22)31-25)35(26(23)30)18-13-15-20(39-3)16-14-18/h4-16H,30H2,1-3H3,(H,33,37)
Stored Murcko scaffold: n1c2ccccc2nc3c1c([CH]NC4=CNN([CH]4)c5ccccc5)cn3-c6ccccc6

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.763; 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 · 26660056