Molecule card · MolClass #17494

1779806

1779806: 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: 17494
InChIKey: RLHCFSAKMPXJBM-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(cc2(NC(=O)c1cccc(c1)[N+](=O)[O-]))c3nc4ncccc4(o3)
Standard InChI: InChI=1S/C20H14N4O4/c1-12-7-8-14(20-23-18-17(28-20)6-3-9-21-18)11-16(12)22-19(25)13-4-2-5-15(10-13)24(26)27/h2-11H,1H3,(H,22,25)
Stored Murcko scaffold: n1cccc2oc(nc12)-c3cccc(c3)N[CH]c4ccccc4

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.

1392617#17460

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: 111.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.445; 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 · 1779806