Molecule card · MolClass #17807

1982878

1982878: 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: 17807
InChIKey: ZVGYLFJGUNVASP-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)NC(NN=C2CSC3C(SC2)SC(=S)S3)=S
Standard InChI: InChI=1S/C13H11N3S6/c17-12(14-8-4-2-1-3-5-8)16-15-9-6-19-10-11(20-7-9)22-13(18)21-10/h1-5H,6-7H2,(H2,14,16,17)
Stored Murcko scaffold: N(N[CH]Nc1ccccc1)=C2CSC=3S[CH]SC3SC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.303; 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 · 1982878