Molecule card · MolClass #18268

1602871

1602871: 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: 18268
InChIKey: LCUHMWXOIVJZGT-UHFFFAOYSA-N
Canonical SMILES: CN(C)C1(CCCC1)c3nnnn3(CCOC(=O)Nc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C17H23ClN6O2/c1-23(2)17(9-3-4-10-17)15-20-21-22-24(15)11-12-26-16(25)19-14-7-5-13(18)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,19,25)
Stored Murcko scaffold: n1nc(n(n1)CCO[CH]Nc2ccccc2)C3CCCC3

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.

24782505#43026

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.628; 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 · 1602871