Molecule card · MolClass #80336

BTB 07385

BTB 07385: 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: BTB 07385Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80336
InChIKey: SKDGIMZHRZLHLJ-RMKNXTFCSA-N
Canonical SMILES: Cn2c(C=C(C#N)C(=O)Nc1ccc(F)cc1)ncc2[N+](=O)[O-]
Standard InChI: InChI=1S/C14H10FN5O3/c1-19-12(17-8-13(19)20(22)23)6-9(7-16)14(21)18-11-4-2-10(15)3-5-11/h2-6,8H,1H3,(H,18,21)/b9-6+
Stored Murcko scaffold: n1cc[nH]c1C=C[CH]Nc2ccccc2

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.

Cn1c([N+](=O)[O-])cnc1C=C(C#N)C(=O)Nc1ccc(F)cc1#150767

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.26 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.388; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 07385