Molecule card · MolClass #18381

1372346

1372346: 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: 18381
InChIKey: BTYXJAKVYJFPBW-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1ccc(cc1)c5nnc(OCc3nc2ccccc2n3(C))c4ccccc45
Standard InChI: InChI=1S/C26H23N5O2/c1-30(2)26(32)18-14-12-17(13-15-18)24-19-8-4-5-9-20(19)25(29-28-24)33-16-23-27-21-10-6-7-11-22(21)31(23)3/h4-15H,16H2,1-3H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1OCc4nc5ccccc5[nH]4

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: 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: 73.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.222; 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 · 1372346