Molecule card · MolClass #16284

1214678

1214678: 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: 16284
InChIKey: YBQYQTFZRDUMLJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(N)nn1C(=O)CSC5Nc2ccccc2C(=O)N5(CC3CCC(CC3)C(=O)NCCc4ccccc4)
Standard InChI: InChI=1S/C30H34N6O3S/c1-20-17-26(31)34-36(20)27(37)19-40-30-33-25-10-6-5-9-24(25)29(39)35(30)18-22-11-13-23(14-12-22)28(38)32-16-15-21-7-3-2-4-8-21/h2-10,17,22-23H,11-16,18-19H2,1H3,(H2,31,34)(H,32,38)
Stored Murcko scaffold: n1cccn1[CH]CSC2=Nc3ccccc3[CH]N2CC4CCC([CH]NCCc5ccccc5)CC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.826; 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 · 1214678