Molecule card · MolClass #18206

1953745

1953745: 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: 18206
InChIKey: QRPSMPAGVRMXMT-LSHDLFTRSA-N
Canonical SMILES: CC(=NOC(=O)c1c(C)onc1c2c(cccc2Cl)Cl)c3ccccc3(O)
Standard InChI: InChI=1S/C19H14Cl2N2O4/c1-10(12-6-3-4-9-15(12)24)22-27-19(25)16-11(2)26-23-18(16)17-13(20)7-5-8-14(17)21/h3-9,24H,1-2H3/b22-10+
Stored Murcko scaffold: N(O[CH]c1conc1-c2ccccc2)=Cc3ccccc3

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.

RF 01707#81155
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON=C(c1c(Cl)cccc1Cl)[N+](=O)[O-]#151823
COc1c(Br)cc(cc1Br)C(N)=NOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154943

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.107; 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 · 1953745