Molecule card · MolClass #17949

1924030

1924030: 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: 17949
InChIKey: HQIXMDJPAQTRTI-FSJBWODESA-N
Canonical SMILES: COc1ccc(cc1)C(C)=NN=C3N=C(O)C(CC(=O)Nc2cccc(c2)[N+](=O)[O-])S3
Standard InChI: InChI=1S/C20H19N5O5S/c1-12(13-6-8-16(30-2)9-7-13)23-24-20-22-19(27)17(31-20)11-18(26)21-14-4-3-5-15(10-14)25(28)29/h3-10,17H,11H2,1-2H3,(H,21,26)(H,22,24,27)/b23-12+
Stored Murcko scaffold: N(N=C1N=CC(S1)C[CH]Nc2ccccc2)=Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.333; 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 · 1924030