Molecule card · MolClass #31861

49665658

49665658: 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: 49665658Antifungal Pump Inhibitors · compound_name
MolClass ID: 31861
InChIKey: IZDHFIWYZOXMFX-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccccc1c2nc3cc(C#N)c(C#N)cc3(nc2(O))
Standard InChI: InChI=1S/C18H11N5O2/c1-10(24)21-14-5-3-2-4-13(14)17-18(25)23-16-7-12(9-20)11(8-19)6-15(16)22-17/h2-7H,1H3,(H,21,24)(H,23,25)
Stored Murcko scaffold: n1cc(nc2ccccc12)-c3ccccc3

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.

107027-31-6#3532
161697-02-5#6556
1523750#13110
1919043#13287
26670986#30117
14730722#41054
7972365#45996
24790244#46008

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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 · 49665658