Molecule card · MolClass #17470

1940621

1940621: 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: 17470
InChIKey: MYZPOXVKJRUYEN-UHFFFAOYSA-N
Canonical SMILES: Cc2onc(c1ccccc1Cl)c2C(=O)NCCNc3ccc(cc3Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H16Cl2N4O4/c1-11-17(18(24-29-11)13-4-2-3-5-14(13)20)19(26)23-9-8-22-16-7-6-12(25(27)28)10-15(16)21/h2-7,10,22H,8-9H2,1H3,(H,23,26)
Stored Murcko scaffold: n1occ([CH]NCCNc2ccccc2)c1-c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.085; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1940621