Molecule card · MolClass #14993

1722779

1722779: 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: 14993
InChIKey: KCTRFCUGWCEFHP-UHFFFAOYSA-N
Canonical SMILES: Cc2nc4oc1c(ncnc1c4(c3CC(C)(C)OCc23))c5ccc(cc5)Br
Standard InChI: InChI=1S/C21H18BrN3O2/c1-11-15-9-26-21(2,3)8-14(15)16-18-19(27-20(16)25-11)17(23-10-24-18)12-4-6-13(22)7-5-12/h4-7,10H,8-9H2,1-3H3
Stored Murcko scaffold: n1cnc2c(oc3ncc4c(c32)CCOC4)c1-c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.471; 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.

Auto-fluorescence Prediction
Dataset #13 · 1722779