Molecule card · MolClass #17458

1196472

1196472: 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: 17458
InChIKey: RAHDJIAMNKJXHG-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cccc1Cl)NC(=O)CSC=3NC(=O)C(C#N)C2(CCCCC2)C=3(C#N)
Standard InChI: InChI=1S/C21H21ClN4O2S/c1-13-16(22)6-5-7-17(13)25-18(27)12-29-20-15(11-24)21(8-3-2-4-9-21)14(10-23)19(28)26-20/h5-7,14H,2-4,8-9,12H2,1H3,(H,25,27)(H,26,28)
Stored Murcko scaffold: S(C1=CC2(C[CH]N1)CCCCC2)C[CH]Nc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.937 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.636; 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 · 1196472