Molecule card · MolClass #53824

BTBG 00025

BTBG 00025: 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: BTBG 00025Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 53824
InChIKey: YZJGSPYDFGGEIF-FBMGVBCBSA-N
Canonical SMILES: CC(C)C(=NOC(=O)c1ccc(cc1)[N+](=O)[O-])c2ccccc2
Standard InChI: InChI=1S/C17H16N2O4/c1-12(2)16(13-6-4-3-5-7-13)18-23-17(20)14-8-10-15(11-9-14)19(21)22/h3-12H,1-2H3/b18-16+
Stored Murcko scaffold: N(O[CH]c1ccccc1)=Cc2ccccc2

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.

1917044#17763
17434136#35115
24809309#49380
17386380#51308
CD 04007#63002
CD 03678#80379
MGH 00233#80557
CD 03679#80900
SPB 07594#81418
CC(C)C(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1#150778
CCCCCc1ccc(cc1)C(=O)ON=Cc1c(Cl)cccc1Cl#154145
CC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1#154375

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.762; 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 · BTBG 00025