Molecule card · MolClass #33879

864081

864081: 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: 864081Antifungal Pump Inhibitors · compound_name
MolClass ID: 33879
InChIKey: XGPLRSIDIREMQJ-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)c2cc(C)nc3c(cnn23)c4ccccc4
Standard InChI: InChI=1S/C19H22N4/c1-14-8-10-22(11-9-14)18-12-15(2)21-19-17(13-20-23(18)19)16-6-4-3-5-7-16/h3-7,12-14H,8-11H2,1-2H3
Stored Murcko scaffold: n1ccc(n2ncc(-c3ccccc3)c12)N4CCCCC4

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.

666939#10783
665847#10822
665604#10829
1989065#16659

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.141; 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 · 864081