Molecule card · MolClass #15860

1475972

1475972: 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: 15860
InChIKey: FADBQWVFZAWZGT-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)c3cn4nc(c2ccc(cc2)Br)n5CCCCc3c45
Standard InChI: InChI=1S/C23H22BrN3O/c1-2-28-19-12-8-16(9-13-19)21-15-27-23-20(21)5-3-4-14-26(23)22(25-27)17-6-10-18(24)11-7-17/h6-13,15H,2-5,14H2,1H3
Stored Murcko scaffold: n1c(-c2ccccc2)n3c4c(c(cn14)-c5ccccc5)CCCC3

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: 0; 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: 31.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.124; 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 · 1475972