Molecule card · MolClass #18393

1969901

1969901: 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: 18393
InChIKey: RVOMIOPBNRBOKS-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)c6onc(C)c6(C(=O)NNC(=O)c2ccc(cc2)n4nc(cc4(c3ccccc3))c5ccccc5)
Standard InChI: InChI=1S/C31H24N6O4/c1-19-17-26(36-40-19)29-28(20(2)35-41-29)31(39)33-32-30(38)23-13-15-24(16-14-23)37-27(22-11-7-4-8-12-22)18-25(34-37)21-9-5-3-6-10-21/h3-18H,1-2H3,(H,32,38)(H,33,39)
Stored Murcko scaffold: n1oc(-c2nocc2)c(c1)[CH]NN[CH]c3ccc(cc3)-n4nc(cc4-c5ccccc5)-c6ccccc6

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.566; 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 · 1969901