Molecule card · MolClass #13582

1914887

1914887: 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

MolClass ID: 13582
InChIKey: BBZNDBILDPBLHH-MSKUYSOUSA-N
Canonical SMILES: Cc2ccc(cc2(N=Cc1cccc(c1)[N+](=O)[O-]))N=Cc3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H16N4O4/c1-15-8-9-18(22-13-16-4-2-6-19(10-16)24(26)27)12-21(15)23-14-17-5-3-7-20(11-17)25(28)29/h2-14H,1H3/b22-13+,23-14+
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc(N=Cc3ccccc3)c2

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.

1914835#12632
BTB 01259#80307
CCOC(=O)CCc1cc(N=Cc2cc(Br)ccc2O)c(O)c(N=Cc2cc(Br)ccc2O)c1#150752
CCOC(=O)CCc1cc(N=Cc2cc(Cl)cc(Cl)c2O)c(O)c(c1)N=Cc1cc(Cl)cc(Cl)c1O#154167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 111 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.751; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914887