Molecule card · MolClass #14992

1254220

1254220: 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: 14992
InChIKey: HDTLEAGQWQLYRY-UHFFFAOYSA-N
Canonical SMILES: CC(C)n3c1ccccc1c2nnc(nc23)SCC(=O)Nc4cc(C)on4
Standard InChI: InChI=1S/C18H18N6O2S/c1-10(2)24-13-7-5-4-6-12(13)16-17(24)20-18(22-21-16)27-9-15(25)19-14-8-11(3)26-23-14/h4-8,10H,9H2,1-3H3,(H,19,23,25)
Stored Murcko scaffold: n1nc2c(nc1SC[CH]Nc3nocc3)[nH]c4ccccc24

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.441; 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 · 1254220