Molecule card · MolClass #15738

1976982

1976982: 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: 15738
InChIKey: RQTWVZSFIMLYDS-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc1ccccc1)Nc4nnc(SCC(=O)Nc3nnc(c2cccc(c2)[N+](=O)[O-])s3)s4
Standard InChI: InChI=1S/C20H15N7O4S3/c28-15(9-12-5-2-1-3-6-12)21-19-25-26-20(34-19)32-11-16(29)22-18-24-23-17(33-18)13-7-4-8-14(10-13)27(30)31/h1-8,10H,9,11H2,(H,21,25,28)(H,22,24,29)
Stored Murcko scaffold: n1nc(sc1SC[CH]Nc2nnc(s2)-c3ccccc3)N[CH]Cc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 234.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.877; 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 · 1976982