Molecule card · MolClass #12813

1915816

1915816: 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

MolClass ID: 12813
InChIKey: BJIZUXWOJCFDQX-WYMLVPIESA-N
Canonical SMILES: COc3ccc4CCC2C(=NN(C(C)=CC(C)=O)C2(c1ccc(cc1)[N+](=O)[O-]))c4(c3)
Standard InChI: InChI=1S/C23H23N3O4/c1-14(12-15(2)27)25-23(17-4-8-18(9-5-17)26(28)29)20-11-7-16-6-10-19(30-3)13-21(16)22(20)24-25/h4-6,8-10,12-13,20,23H,7,11H2,1-3H3/b14-12+
Stored Murcko scaffold: N=1NC(c2ccccc2)C3C1c4ccccc4CC3

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.

1918959#18122
22416974#33954
24805731#39039
24780809#40135

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.82; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1915816