Molecule card · MolClass #15696

1981591

1981591: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15696
InChIKey: LLUWLPIEHXDRJH-VGOFMYFVSA-N
Canonical SMILES: CNC(=O)N(O)C2N(N=Cc1ccco1)C(=S)SC2(C)(C)
Standard InChI: InChI=1S/C12H16N4O3S2/c1-12(2)9(16(18)10(17)13-3)15(11(20)21-12)14-7-8-5-4-6-19-8/h4-7,9,18H,1-3H3,(H,13,17)/b14-7+
Stored Murcko scaffold: N(=Cc1occc1)N2[CH]SCC2

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.524; 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 · 1981591