Molecule card · MolClass #23600

ZINC14143720

ZINC14143720: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC14143720Metabolite Likeness · compound_name
MolClass ID: 23600
InChIKey: BLPBFXWXHZJFMQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(C)c(c1(C))C(=O)Cn2cnc(C#N)n2
Standard InChI: InChI=1S/C15H16N4O/c1-9-5-10(2)12(4)15(11(9)3)13(20)7-19-8-17-14(6-16)18-19/h5,8H,7H2,1-4H3
Stored Murcko scaffold: n1cnn(c1)C[CH]c2ccccc2

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.

2061676#15919
857147#28537
51087915#31444
24817995#37689
864853#42161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 71.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.896; 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.

Metabolite Likeness
Dataset #15 · ZINC14143720