Molecule card · MolClass #30167

4249489

4249489: 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: 4249489Antifungal Pump Inhibitors · compound_name
MolClass ID: 30167
InChIKey: SBYIHYUUKHOSEH-UHFFFAOYSA-N
Canonical SMILES: C=CCc1cccc(c1(O))C3Nc2ccccc2C(=O)N3(O)
Standard InChI: InChI=1S/C17H16N2O3/c1-2-6-11-7-5-9-13(15(11)20)16-18-14-10-4-3-8-12(14)17(21)19(16)22/h2-5,7-10,16,18,20,22H,1,6H2
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3ccccc3

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.

1404862#17680
17511211#32744
17511219#39694
17510204#40441
4250288#44534
24783008#45044
24813074#46870
17510203#46958
24804637#47876
24822865#48779

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.803; 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 · 4249489