Molecule card · MolClass #17105

1979572

1979572: 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: 17105
InChIKey: IPJMMHZXUQZTBM-UHFFFAOYSA-N
Canonical SMILES: O=C3c2c(cc(c1ccc(cc1)[N+](=O)[O-])s2)NC4CCCN34
Standard InChI: InChI=1S/C15H11N3O3S/c19-15-14-11(16-13-2-1-7-17(13)15)8-12(22-14)9-3-5-10(6-4-9)18(20)21/h3-6,8H,1-2,7H2
Stored Murcko scaffold: N=1c2cc(sc2[CH]N3C1CCC3)-c4ccccc4

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.

14727809#42271
4260301#45824

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.685; 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 · 1979572