Molecule card · MolClass #15964

1970184

1970184: 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: 15964
InChIKey: PYFARIULNXMVKE-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc5NC(C)C6C(=O)N(C1CCN(C1)Cc2c(C)nn(c2(C))c3ccccc3)C(=O)C6(c5(c4))
Standard InChI: InChI=1S/C29H29N5O2/c1-17-10-11-25-23(14-17)27-26(19(3)30-25)28(35)33(29(27)36)22-12-13-32(15-22)16-24-18(2)31-34(20(24)4)21-8-6-5-7-9-21/h5-11,14,22H,12-13,15-16H2,1-4H3
Stored Murcko scaffold: n1cc2cn(cc2c3ccccc13)C4CN(Cc5cnn(c5)-c6ccccc6)CC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.193; 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 · 1970184