Molecule card · MolClass #34573

24833664

24833664: 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: 24833664Antifungal Pump Inhibitors · compound_name
MolClass ID: 34573
InChIKey: GSKKCIIGPUKZSB-MDWZMJQESA-N
Canonical SMILES: COc3cc(C=C(C#N)c2nc1ccccc1n2(C))cc(OC)c3(O)
Standard InChI: InChI=1S/C19H17N3O3/c1-22-15-7-5-4-6-14(15)21-19(22)13(11-20)8-12-9-16(24-2)18(23)17(10-12)25-3/h4-10,23H,1-3H3/b13-8+
Stored Murcko scaffold: n1c(C=Cc2ccccc2)[nH]c3ccccc13

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.

49665251#34398
49645303#34418
17411890#35162
24792549#47124
24822774#47374
4252203#48847
17409610#51063
17403195#51159
PHG 00741#81127

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.643; 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 · 24833664