Molecule card · MolClass #34512

26725379

26725379: 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: 26725379Antifungal Pump Inhibitors · compound_name
MolClass ID: 34512
InChIKey: YJAADJBVOUYEMX-VOTSOKGWSA-N
Canonical SMILES: COCC=CC4=CC5=CC(=O)C(C)(OC(=O)c1cnc2ccccc2(n1))C(=O)C5(=CN4(Cc3ccc(cc3)OC))
Standard InChI: InChI=1S/C31H27N3O6/c1-31(40-30(37)27-17-32-25-8-4-5-9-26(25)33-27)28(35)16-21-15-22(7-6-14-38-2)34(19-24(21)29(31)36)18-20-10-12-23(39-3)13-11-20/h4-13,15-17,19H,14,18H2,1-3H3/b7-6+
Stored Murcko scaffold: n1cc(nc2ccccc12)[CH]OC3[CH]C=C4C=CN(C=C4[CH]3)Cc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.223; 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 · 26725379