Molecule card · MolClass #32755

49666083

49666083: 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: 49666083Antifungal Pump Inhibitors · compound_name
MolClass ID: 32755
InChIKey: RJBKRYKSICTGHC-UHFFFAOYSA-N
Canonical SMILES: N#CCC(=N)NNc2nc3ccccc3(nc2(Cc1ccccc1))
Standard InChI: InChI=1S/C18H16N6/c19-11-10-17(20)23-24-18-16(12-13-6-2-1-3-7-13)21-14-8-4-5-9-15(14)22-18/h1-9H,10,12H2,(H2,20,23)(H,22,24)
Stored Murcko scaffold: n1cc(nc2ccccc12)Cc3ccccc3

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.

3841#22214
4310#22661
49646915#27981
49645797#32971
14743151#45984

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.25; 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 · 49666083