Molecule card · MolClass #30766

7978454

7978454: 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: 7978454Antifungal Pump Inhibitors · compound_name
MolClass ID: 30766
InChIKey: KMYPOEIQECNRIU-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N4C(=O)C1(Nc2ccccc2(N1))c3ccccc34
Standard InChI: InChI=1S/C16H13N3O2/c1-10(20)19-14-9-5-2-6-11(14)16(15(19)21)17-12-7-3-4-8-13(12)18-16/h2-9,17-18H,1H3
Stored Murcko scaffold: [N]1[CH]C2(Nc3ccccc3N2)c4ccccc14

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.

24787881#39445
4244952#44872

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.493; 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 · 7978454