Molecule card · MolClass #29877

7973708

7973708: 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: 7973708Antifungal Pump Inhibitors · compound_name
MolClass ID: 29877
InChIKey: CLEFFSLGCBQTLS-KTKRTIGZSA-N
Canonical SMILES: CCOC(=O)C(C#N)=C1C=CN(C)C(C)=N1
Standard InChI: InChI=1S/C11H13N3O2/c1-4-16-11(15)9(7-12)10-5-6-14(3)8(2)13-10/h5-6H,4H2,1-3H3/b10-9-
Stored Murcko scaffold: N=1[CH]C=CNC1

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.

HMDB06823#24307
26659662#27198
4251945#39132
7977009#40871
7974274#42238
857750#48566

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 65.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.098; 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 · 7973708