Molecule card · MolClass #13757

3000207

3000207: 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: 13757
InChIKey: MTGFOFVJJFDAJU-IZZDOVSWSA-N
Canonical SMILES: OC(C=Cc1ccc(cc1)[N+](=O)[O-])C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
Standard InChI: InChI=1S/C21H19N5O5/c27-17(11-6-13-4-7-14(8-5-13)26(30)31)16-10-9-15-19(21(29)23-20(15)28)25(16)24-18-3-1-2-12-22-18/h1-12,15-17,19,27H,(H,22,24)(H,23,28,29)/b11-6+
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)CC=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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.096; 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 · 3000207