Molecule card · MolClass #14958

1965629

1965629: 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: 14958
InChIKey: OXZFLUJVSMJKKM-UHFFFAOYSA-N
Canonical SMILES: Cn3c(CCC(=O)NNC(=O)Cn1cnc(c1Cl)Cl)nc2ccccc23
Standard InChI: InChI=1S/C16H16Cl2N6O2/c1-23-11-5-3-2-4-10(11)20-12(23)6-7-13(25)21-22-14(26)8-24-9-19-15(17)16(24)18/h2-5,9H,6-8H2,1H3,(H,21,25)(H,22,26)
Stored Murcko scaffold: n1ccn(c1)C[CH]NN[CH]CCc2nc3ccccc3[nH]2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.594; 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 · 1965629