Molecule card · MolClass #17704

1786181

1786181: 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: 17704
InChIKey: BZWNKUGMWXJQII-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(cc2(Cn1cc(cn1)[N+](=O)[O-]))C4Nc5ccccc5(C(=O)N4(Cc3ccccc3))
Standard InChI: InChI=1S/C26H23N5O4/c1-35-24-12-11-19(13-20(24)16-29-17-21(14-27-29)31(33)34)25-28-23-10-6-5-9-22(23)26(32)30(25)15-18-7-3-2-4-8-18/h2-14,17,25,28H,15-16H2,1H3
Stored Murcko scaffold: n1cccn1Cc2cccc(c2)C3Nc4ccccc4[CH]N3Cc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.345; 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.

Auto-fluorescence Prediction
Dataset #13 · 1786181