Molecule card · MolClass #15080

1455970

1455970: 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: 15080
InChIKey: JDPNYMQTDQFIDH-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(nc(n1)N2CCOCC2)c4c(N)c3cc5CCCc5(nc3s4)
Standard InChI: InChI=1S/C17H19N7OS/c18-12-10-8-9-2-1-3-11(9)20-15(10)26-13(12)14-21-16(19)23-17(22-14)24-4-6-25-7-5-24/h8H,1-7,18H2,(H2,19,21,22,23)
Stored Murcko scaffold: n1cnc(nc1-c2sc3nc4c(cc3c2)CCC4)N5CCOCC5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.857; 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 · 1455970