Molecule card · MolClass #16196

1674789

1674789: 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: 16196
InChIKey: CUGSARRVUNPDQR-UHFFFAOYSA-N
Canonical SMILES: CNC(N3N=C(CC3(C1Cc2ccc(C)cc2(NC1Cl)))c4ccccc4)=S
Standard InChI: InChI=1S/C21H19ClN4S/c1-13-8-9-15-11-16(20(22)24-17(15)10-13)19-12-18(14-6-4-3-5-7-14)25-26(19)21(27)23-2/h3-11,19H,12H2,1-2H3,(H,23,27)
Stored Murcko scaffold: N=1[N]C(c2cnc3ccccc3c2)CC1c4ccccc4

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.

1163610#16851
3336-0989#24905

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.922 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.589; 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 · 1674789