Molecule card · MolClass #7438

85815-37-8

85815-37-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7438
InChIKey: KYHFRCPLIGODFH-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1nc(CNC(=O)CN)n(n1)c3ccc(cc3(C(=O)c2ccccc2Cl))Cl
Standard InChI: InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2[CH]c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.279; 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.

Toxicity Benchmark
Dataset #5 · 85815-37-8
Ames Categorization
Dataset #6 · 85815-37-8