Molecule card · MolClass #16953

1874441

1874441: 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: 16953
InChIKey: JECIQNSISSAMRX-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1Nc3c(C(=O)S1)c2CCCCc2s3)c4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H13N3O4S2/c21-14(9-5-7-10(8-6-9)20(23)24)18-17-19-15-13(16(22)26-17)11-3-1-2-4-12(11)25-15/h5-8H,1-4H2,(H,18,19,21)
Stored Murcko scaffold: N1=C(S[CH]c2c1sc3c2CCCC3)N[CH]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.

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.309; 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 · 1874441