Molecule card · MolClass #34300

49718881

49718881: 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: 49718881Antifungal Pump Inhibitors · compound_name
MolClass ID: 34300
InChIKey: JFHSFGYNMYSFKA-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(CC(NC(=O)c1cnccn1)c4cnn(c2ccc(F)cc2)c4(C3))
Standard InChI: InChI=1S/C20H20FN5O/c1-20(2)9-16(25-19(27)17-12-22-7-8-23-17)15-11-24-26(18(15)10-20)14-5-3-13(21)4-6-14/h3-8,11-12,16H,9-10H2,1-2H3,(H,25,27)
Stored Murcko scaffold: n1ccnc(c1)[CH]NC2c3cnn(-c4ccccc4)c3CCC2

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.

49732085#34264
24799298#46793

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 72.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.044; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49718881