Molecule card · MolClass #16791

1982824

1982824: 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: 16791
InChIKey: KEAURCXODSFMRL-HTHWZHPSSA-N
Canonical SMILES: CCN6C(=O)C(=CC=C3N(C)C(c1ccccc1)=C(c2ccccc2)S3)SC6(=C5C(C)=NN(c4ccccc4)C5(=O))
Standard InChI: InChI=1S/C33H28N4O2S2/c1-4-36-31(38)26(40-33(36)28-22(2)34-37(32(28)39)25-18-12-7-13-19-25)20-21-27-35(3)29(23-14-8-5-9-15-23)30(41-27)24-16-10-6-11-17-24/h5-21H,4H2,1-3H3/b26-20?,27-21-,33-28?
Stored Murcko scaffold: N1=CC([CH]N1c2ccccc2)=C3SC(=CC=C4SC(c5ccccc5)=C(N4)c6ccccc6)[CH]N3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.734 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.45; 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 · 1982824