Molecule card · MolClass #16712

3122468

3122468: 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: 16712
InChIKey: FPEWQYDNDCYINW-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)CSC4=Nc2ccccc2C3=NC(C(C)C)C(=O)N34
Standard InChI: InChI=1S/C22H22N4O3S/c1-13(2)19-21(28)26-20(25-19)16-9-4-5-10-17(16)24-22(26)30-12-18(27)23-14-7-6-8-15(11-14)29-3/h4-11,13,19H,12H2,1-3H3,(H,23,27)
Stored Murcko scaffold: N1=C(SC[CH]Nc2ccccc2)N3[CH]CN=C3c4ccccc14

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.737; 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 · 3122468