Molecule card · MolClass #17331

1978740

1978740: 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: 17331
InChIKey: ZQKRNENVTCTQSM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)N4CC(=O)Nc3ccccc34
Standard InChI: InChI=1S/C22H17N5O7/c1-34-15-8-6-13(7-9-15)23-21-16(10-14(26(30)31)11-19(21)27(32)33)22(29)25-12-20(28)24-17-4-2-3-5-18(17)25/h2-11,23H,12H2,1H3,(H,24,28)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2[CH]N3c4ccccc4N[CH]C3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.049; 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 · 1978740