Molecule card · MolClass #29890

26662709

26662709: 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: 26662709Antifungal Pump Inhibitors · compound_name
MolClass ID: 29890
InChIKey: CJMFUFWDOCCMHN-UHFFFAOYSA-N
Canonical SMILES: C=CCN1C=CC(=CC=C(C#N)C#N)C=C1
Standard InChI: InChI=1S/C13H11N3/c1-2-7-16-8-5-12(6-9-16)3-4-13(10-14)11-15/h2-6,8-9H,1,7H2
Stored Murcko scaffold: [CH]1C=CNC=C1

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.

LOPAC 00797#252
Mimosine#1715
cp102#9272
cp107#9273
cp20#9274
cp21#9275
cp24#9276
cp25#9277
cp29#9278
cp41#9279
cp94#9280
HMDB04194#24138
4240519#29676
26660949#34760
14718737#45845
NC(CN1C=CC(=O)C(O)=C1)C(O)=O#155404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 209.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.775; 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 · 26662709