Molecule card · MolClass #17732

1988503

1988503: 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: 17732
InChIKey: QOESMYIPIYTLKA-UHFFFAOYSA-N
Canonical SMILES: O=C(C1CCN(CC1)c3nnc(n2cccc2)s3)N4CCCC4
Standard InChI: InChI=1S/C16H21N5OS/c22-14(19-7-1-2-8-19)13-5-11-21(12-6-13)16-18-17-15(23-16)20-9-3-4-10-20/h3-4,9-10,13H,1-2,5-8,11-12H2
Stored Murcko scaffold: n1nc(sc1-n2cccc2)N3CCC([CH]N4CCCC4)CC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.677; 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 · 1988503