Molecule card · MolClass #16212

2067778

2067778: 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: 16212
InChIKey: DWCPWXFYGZPYPS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2csc(n2)C4C(=N)NC(=C(C#N)C34(CCCCC3))SC
Standard InChI: InChI=1S/C22H24N4S2/c1-14-6-8-15(9-7-14)17-13-28-21(25-17)18-19(24)26-20(27-2)16(12-23)22(18)10-4-3-5-11-22/h6-9,13,18H,3-5,10-11H2,1-2H3,(H2,24,26)
Stored Murcko scaffold: n1c(csc1C2[CH]NC=CC32CCCCC3)-c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.353; 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 · 2067778