Molecule card · MolClass #18007

1948061

1948061: 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: 18007
InChIKey: BWYLTOJLBXOAJV-CAOOACKPSA-N
Canonical SMILES: Cc1cc(C=NNC(N)=S)c(C)n1c2cccc(c2)Cl
Standard InChI: InChI=1S/C14H15ClN4S/c1-9-6-11(8-17-18-14(16)20)10(2)19(9)13-5-3-4-12(15)7-13/h3-8H,1-2H3,(H3,16,18,20)/b17-8+
Stored Murcko scaffold: c1ccc(cc1)-n2cccc2

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.

1984148#15255
2070501#15849
2075302#16722
1569551#17242
2070078#17435
14734873#27307
24782410#27811
17409803#28810
14733057#29623
26728398#29745
7977179#30800
24821736#30888
7972344#31402
847205#32502
24818315#32548
22404246#32638
17508950#33485
847834#37534
24818254#38925
14737429#39219

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.815 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.214; 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.

Auto-fluorescence Prediction
Dataset #13 · 1948061