Molecule card · MolClass #16003

1508998

1508998: 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: 16003
InChIKey: SAESNOVMAKWPGP-UHFFFAOYSA-N
Canonical SMILES: O=C2C3CNNC3(NC(N2(c1ccc(c(c1)Cl)Cl))=S)
Standard InChI: InChI=1S/C11H4Cl2N4OS/c12-7-2-1-5(3-8(7)13)17-10(18)6-4-14-16-9(6)15-11(17)19/h1-4H
Stored Murcko scaffold: n1nc-2ncn(cc2c1)-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.

4243641#26319
4251714#31057
14735626#46594

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.148 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.665; 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 · 1508998