Molecule card · MolClass #13521

1921108

1921108: 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: 13521
InChIKey: BQHRMGZPBNIFPG-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccco1)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H15N3O4/c19-15(14-2-1-11-22-14)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(20)21/h1-6,11H,7-10H2
Stored Murcko scaffold: o1cccc1[CH]N2CCN(c3ccccc3)CC2

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.

Brc1oc(cc1)C(=O)N1CCN(CC1)c1ccccc1#151211

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.819; 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 · 1921108