Molecule card · MolClass #14799

2060911

2060911: 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: 14799
InChIKey: SVVWCXDHUBEMLG-NTMALXAHSA-N
Canonical SMILES: CC(C(O)=C(C#N)c2nnc1CCCCCn12)(Cl)Cl
Standard InChI: InChI=1S/C12H14Cl2N4O/c1-12(13,14)10(19)8(7-15)11-17-16-9-5-3-2-4-6-18(9)11/h19H,2-6H2,1H3/b10-8-
Stored Murcko scaffold: n1nc2n(c1)CCCCC2

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.

14745938#35234
14744899#36368
24825578#37273
856875#38174

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.172 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.872; 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 · 2060911