Molecule card · MolClass #15635

1916928

1916928: 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: 15635
InChIKey: LMRBCYJZHSNLLE-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(n2cnc1c(ncnc12)N3CCOCC3)C(Cl)(Cl)Cl)c4ccccc4
Standard InChI: InChI=1S/C18H17Cl3N6O2/c19-18(20,21)17(25-16(28)12-4-2-1-3-5-12)27-11-24-13-14(22-10-23-15(13)27)26-6-8-29-9-7-26/h1-5,10-11,17H,6-9H2,(H,25,28)
Stored Murcko scaffold: n1cnc(c2ncn(c12)CN[CH]c3ccccc3)N4CCOCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.726 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.71; 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 · 1916928